N-(1-(tert-Butyl)piperidin-4-yl)-2-chloro-4-(trifluoromethyl)benzamide

ID: ALA4435674

Chembl Id: CHEMBL4435674

PubChem CID: 155511239

Max Phase: Preclinical

Molecular Formula: C17H22ClF3N2O

Molecular Weight: 362.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2Cl)CC1

Standard InChI:  InChI=1S/C17H22ClF3N2O/c1-16(2,3)23-8-6-12(7-9-23)22-15(24)13-5-4-11(10-14(13)18)17(19,20)21/h4-5,10,12H,6-9H2,1-3H3,(H,22,24)

Standard InChI Key:  SLXIKWBDOABMIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435674

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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: 362.82

Molecular Weight (Monoisotopic): 362.1373

AlogP: 4.35

#Rotatable Bonds: 2

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: 9.36

CX LogP: 3.61

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.86

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