NP-MRD: Showing NP-Card for alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide (NP0338198)

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Record Information

Version

2.0

Created at

2024-09-11 14:17:54 UTC

Updated at

2024-09-11 14:17:54 UTC

NP-MRD ID

NP0338198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262316502D          

 29 30  0  0  0  0            999 V2000
    0.3587    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.2385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.6509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
M  END


  Mrv2104 05262316502D          

 29 30  0  0  0  0            999 V2000
    0.3587    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.2385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.6509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)C(=N\OC)\C1=CC=CC=C1\C=N\OC(C)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+

> <INCHI_KEY>
PQHXFGUTAAIHOC-XZZSYSLUNA-N

> <FORMULA>
C20H20F3N3O3

> <MOLECULAR_WEIGHT>
407.393

> <EXACT_MASS>
407.145676005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.408451514888654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide

> <JCHEM_LOGP>
4.413500917333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479947181020052

> <JCHEM_PKA_STRONGEST_BASIC>
2.44904496402066

> <JCHEM_POLAR_SURFACE_AREA>
72.28

> <JCHEM_REFRACTIVITY>
103.17169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.670   6.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.670   4.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   3.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.331   4.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.331   6.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   6.928   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.665   3.852   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       5.999   4.621   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       4.665   2.312   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       5.999   3.082   0.000  0.00  0.00           F+0
HETATM   11  C   UNK     0      -0.665   3.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.999   4.621   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.665   2.312   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.999   1.542   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.999   0.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.333  -0.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.668  -0.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.999  -0.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.999  -2.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.668  -3.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.333  -2.309   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.999  -3.079   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.999  -4.619   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.665  -2.309   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.333  -5.389   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.333  -6.928   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.670  -3.079   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -0.665  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.004  -2.309   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22   27   28                                                  
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   24   29                                                       
CONECT   28   24                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀F₃N₃O₃

Average Mass

407.3930 Da

Monoisotopic Mass

407.14568 Da

IUPAC Name

(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide

Traditional Name

(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C(=N\OC)\C1=CC=CC=C1\C=N\OC(C)C1=CC=CC(=C1)C(F)(F)F

InChI Identifier

InChI=1/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+

InChI Key

PQHXFGUTAAIHOC-XZZSYSLUNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.41	ChemAxon
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	2.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.17 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide (NP0338198)

MOL for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

3D MOL for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

3D SDF for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

3D-SDF for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

PDB for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

3D PDB for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

SMILES for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

INCHI for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

Structure for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

3D Structure for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)