2-Chloro-N-(1-cyclohexylpiperidin-4-yl)-4-(trifluoromethyl)benzamide

ID: ALA4559323

Chembl Id: CHEMBL4559323

PubChem CID: 155557937

Max Phase: Preclinical

Molecular Formula: C19H24ClF3N2O

Molecular Weight: 388.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1CCN(C2CCCCC2)CC1)c1ccc(C(F)(F)F)cc1Cl

Standard InChI:  InChI=1S/C19H24ClF3N2O/c20-17-12-13(19(21,22)23)6-7-16(17)18(26)24-14-8-10-25(11-9-14)15-4-2-1-3-5-15/h6-7,12,14-15H,1-5,8-11H2,(H,24,26)

Standard InChI Key:  OOJVMMHJGLGUIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4559323

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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: 388.86

Molecular Weight (Monoisotopic): 388.1529

AlogP: 4.89

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.52

CX Basic pKa: 9.71

CX LogP: 4.36

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.62

References

1. Gaisina IN, Peet NP, Cheng H, Li P, Du R, Cui Q, Furlong K, Manicassamy B, Caffrey M, Thatcher GRJ, Rong L..  (2020)  Optimization of 4-Aminopiperidines as Inhibitors of Influenza A Viral Entry That Are Synergistic with Oseltamivir.,  63  (6): [PMID:32069052] [10.1021/acs.jmedchem.9b01900]

Source

Source(1):

• Scientific Literature