SID14721492

ID: ALA1599048

PubChem CID: 3216352

Max Phase: Preclinical

Molecular Formula: C19H26F3N3O2

Molecular Weight: 385.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)N(C(=O)C(F)(F)F)C(C(=O)NC1CCCCC1)c1ccncc1

Standard InChI:  InChI=1S/C19H26F3N3O2/c1-3-13(2)25(18(27)19(20,21)22)16(14-9-11-23-12-10-14)17(26)24-15-7-5-4-6-8-15/h9-13,15-16H,3-8H2,1-2H3,(H,24,26)

Standard InChI Key:  SGRDDAZIWFPEJR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.0720   -4.1229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -2.9959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -4.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -3.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -2.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -3.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  4 10  2  0
  5 13  2  0
  6  9  1  0
  6 10  1  0
  6 14  1  0
  7 13  1  0
  7 18  1  0
  8 20  2  0
  8 21  1  0
  9 11  1  0
  9 13  1  0
 10 12  1  0
 11 15  2  0
 11 16  1  0
 14 17  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 24  1  0
 18 22  1  0
 18 23  1  0
 22 25  1  0
 23 26  1  0
 25 27  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1599048

   N-sec-Butyl-N-(cyclohexylcarbamoyl-pyridin-4-yl-methyl)-2,2,2-trifluoro-acetamide

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: 385.43

Molecular Weight (Monoisotopic): 385.1977

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.00

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays