SID24810043

ID: ALA3214146

PubChem CID: 9592111

Max Phase: Preclinical

Molecular Formula: C13H14F3N3O2

Molecular Weight: 301.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N/N=C(\C)CC(=O)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C13H14F3N3O2/c1-8(18-19-9(2)20)6-12(21)17-11-5-3-4-10(7-11)13(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,21)(H,19,20)/b18-8+

Standard InChI Key:  HXHIAJJWBVYFLX-QGMBQPNBSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.6384   -0.9011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -2.7004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -2.1009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838   -9.4648    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
    5.1894   -6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    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
    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
    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
    3.8933   -3.7570    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
    2.8509   -5.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -7.6666    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 16  2  0
  5 20  2  0
  6 11  1  0
  6 16  1  0
  7  8  1  0
  7 18  2  0
  8 20  1  0
  9 10  1  0
  9 12  2  0
  9 13  1  0
 11 12  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214146

   (3E)-3-(acetylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide

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: 301.27

Molecular Weight (Monoisotopic): 301.1038

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 70.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.90

CX Basic pKa: 0.53

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays