N-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(4-(1-methyl-1H-imidazol-5-yl)-1H-1,2,3-triazol-1-yl)benzamide

ID: ALA4764908

PubChem CID: 146293971

Max Phase: Preclinical

Molecular Formula: C20H14F4N6O

Molecular Weight: 430.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c2)nn1

Standard InChI:  InChI=1S/C20H14F4N6O/c1-29-11-25-9-18(29)17-10-30(28-27-17)16-4-2-3-12(5-16)19(31)26-15-7-13(20(22,23)24)6-14(21)8-15/h2-11H,1H3,(H,26,31)

Standard InChI Key:  JWENMWNPGXZIFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.4972  -18.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2052  -19.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9149  -18.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9120  -17.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2034  -17.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6237  -19.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7105  -19.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5101  -20.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9176  -19.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3697  -18.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8444  -20.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4370  -21.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9847  -22.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7308  -21.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6440  -20.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2504  -20.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7891  -19.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0817  -18.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7885  -19.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0805  -20.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3748  -19.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6673  -20.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6662  -21.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3785  -21.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0832  -21.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3808  -22.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6742  -22.7120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7828  -23.0052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1955  -22.2994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9601  -19.8477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  2 18  1  0
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 27 29  1  0
 27 30  1  0
 23 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764908

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.37

Molecular Weight (Monoisotopic): 430.1165

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 77.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.29

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -2.14

References

1.  (2020)  Triazole benzamide derivatives as gpr142 agonists, 

Source

Source(1):

• Patent Bioactivity Data