N-methyl-N-((1R,3S)-3-(5-(4-methyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl)cyclohexyl)-3-(trifluoromethoxy)benzamide

ID: ALA4800028

PubChem CID: 137285190

Max Phase: Preclinical

Molecular Formula: C21H23F3N6O2

Molecular Weight: 448.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc[nH]c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(OC(F)(F)F)c3)C2)[nH]1

Standard InChI:  InChI=1S/C21H23F3N6O2/c1-12-17(26-11-25-12)19-27-18(28-29-19)13-5-3-7-15(9-13)30(2)20(31)14-6-4-8-16(10-14)32-21(22,23)24/h4,6,8,10-11,13,15H,3,5,7,9H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,15+/m0/s1

Standard InChI Key:  UZQRDBOVKHURAR-DZGCQCFKSA-N

Molfile:  

 
     RDKit          2D

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   18.4116  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1168  -12.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1168  -10.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7045  -12.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5292  -12.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6100  -13.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4091  -13.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8188  -12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2728  -11.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6295  -12.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1755  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9225  -12.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8382  -11.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0391  -11.7429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7056  -13.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2890  -12.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5833  -11.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8767  -12.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8774  -13.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5907  -13.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2944  -13.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0045  -13.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5947  -14.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8891  -14.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8931  -15.5339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1793  -14.3116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1770  -15.1180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  7 18  1  0
  7 19  1  0
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 26 21  1  0
 14 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4800028

   ---

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: 448.45

Molecular Weight (Monoisotopic): 448.1835

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 99.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.02

CX Basic pKa: 5.46

CX LogP: 2.92

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.06

References

1.  (2019)  Cyclohexyl benzamide compounds, 

Source

Source(1):

• Patent Bioactivity Data