SID26728116

ID: ALA3198690

Cas Number: 49713-39-5

PubChem CID: 2806377

Max Phase: Preclinical

Molecular Formula: C15H16F3NO4

Molecular Weight: 331.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(/C=N/c1ccc(C(F)(F)F)cc1)=C(/O)OCC

Standard InChI:  InChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-10(6-8-11)15(16,17)18/h5-9,20H,3-4H2,1-2H3/b13-12-,19-9+

Standard InChI Key:  GSAWJVJSOHVCOV-YRLMKZJQSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.5996    2.7004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.9001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -3.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -8.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 10  1  0
  3 10  1  0
  4 15  1  0
  4 20  1  0
  5 16  1  0
  5 21  1  0
  6 15  2  0
  7 16  1  0
  8 12  1  0
  8 19  2  0
  9 10  1  0
  9 13  2  0
  9 14  1  0
 11 15  1  0
 11 16  2  0
 11 19  1  0
 12 17  2  0
 12 18  1  0
 13 17  1  0
 14 18  2  0
 20 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3198690

   Diethyl 2-([4-(trifluoromethyl)anilino]methylene)malonate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.29

Molecular Weight (Monoisotopic): 331.1031

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 68.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.18

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.47

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.37

Np Likeness Score: -0.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays