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Showing NP-Card for Flupoxam (NP0337642)

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Record Information
Version2.0
Created at2024-09-11 11:44:27 UTC
Updated at2024-09-11 11:44:27 UTC
NP-MRD IDNP0337642
Secondary Accession NumbersNone
Natural Product Identification
Common NameFlupoxam
DescriptionFlupoxam, also known as KNW-739 or mon-18500, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Flupoxam is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337642 (Flupoxam)


  Mrv0541 05061312352D          

 31 33  0  0  0  0            999 V2000
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -1.1264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -2.5688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.9334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.5904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 16  2  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
Download

3D MOL for NP0337642 (Flupoxam)

Download
3D SDF for NP0337642 (Flupoxam)

  Mrv0541 05061312352D          

 31 33  0  0  0  0            999 V2000
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -1.1264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -2.5688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.9334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.5904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 16  2  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)

> <INCHI_KEY>
AOQMRUTZEYVDIL-UHFFFAOYSA-N

> <FORMULA>
C19H14ClF5N4O2

> <MOLECULAR_WEIGHT>
460.785

> <EXACT_MASS>
460.072544444

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.562840322103696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.939351654666667

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.316186730875128

> <JCHEM_PKA_STRONGEST_BASIC>
-1.601583017503231

> <JCHEM_POLAR_SURFACE_AREA>
83.03

> <JCHEM_REFRACTIVITY>
113.92470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupoxam

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337642 (Flupoxam)
Download
PDB for NP0337642 (Flupoxam)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.135   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.135   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.499   5.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.963   5.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.932   2.261   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.757  -0.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.788   3.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.108   4.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.436  -1.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.116  -3.289   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -9.573   5.273   0.000  0.00  0.00          Cl+0
HETATM   21  F   UNK     0     -10.943  -2.103   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -7.930  -1.462   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -8.796  -4.795   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0     -10.622  -3.609   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -7.610  -2.969   0.000  0.00  0.00           F+0
HETATM   26  N   UNK     0      -1.419  -0.748   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -1.222   3.370   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -3.238   1.905   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -3.714   3.370   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.739   0.820   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.612   0.754   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   12   13                                                       
CONECT    9   12   31                                                       
CONECT   10   18   31                                                       
CONECT   11    4    5   17                                                  
CONECT   12    8    9   14                                                  
CONECT   13    6    8   29                                                  
CONECT   14    7   12   20                                                  
CONECT   15   16   26   30                                                  
CONECT   16   15   27   28                                                  
CONECT   17   11   27   29                                                  
CONECT   18   10   19   21   22                                             
CONECT   19   18   23   24   25                                             
CONECT   20   14                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   15                                                            
CONECT   27   16   17                                                       
CONECT   28   16   29                                                       
CONECT   29   13   17   28                                                  
CONECT   30   15                                                            
CONECT   31    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

Download
3D PDB for NP0337642 (Flupoxam)
Download
SMILES for NP0337642 (Flupoxam)
NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1
Download
INCHI for NP0337642 (Flupoxam)
InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)
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View in JSmol
Synonyms
ValueSource
1-[4-Chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl]-5-phenyl-1H-1,2,4-triazole-3-carboxamide, 9ciHMDB
KNW-739HMDB
MON-18500HMDB
FlupoxamHMDB
Chemical FormulaC19H14ClF5N4O2
Average Mass460.7850 Da
Monoisotopic Mass460.07254 Da
IUPAC Name1-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide
Traditional Nameflupoxam
CAS Registry NumberNot Available
SMILES
NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1
InChI Identifier
InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)
InChI KeyAOQMRUTZEYVDIL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassTriazoles  
Direct ParentPhenyl-1,2,4-triazoles  
Alternative Parents
Substituents
  • Phenyl-1,2,4-triazole
    • 

  • Benzylether
    • 

  • 2-heteroaryl carboxamide
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl fluoride
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organofluoride
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.95ALOGPS
logP4.94ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.32ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.03 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity113.92 m³·mol⁻¹ChemAxon
Polarizability39.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0041341  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021264  
KNApSAcK IDNot Available
Chemspider ID77871  
KEGG Compound IDC18543  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86353  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available