2-Chloro-N-((3S,4R)-3-fluoro-1-isopropylpiperidin-4-yl)-4-(trifluoromethyl)benzamide

ID: ALA4450397

Chembl Id: CHEMBL4450397

PubChem CID: 155521214

Max Phase: Preclinical

Molecular Formula: C16H19ClF4N2O

Molecular Weight: 366.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)N1CC[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2Cl)[C@@H](F)C1

Standard InChI:  InChI=1S/C16H19ClF4N2O/c1-9(2)23-6-5-14(13(18)8-23)22-15(24)11-4-3-10(7-12(11)17)16(19,20)21/h3-4,7,9,13-14H,5-6,8H2,1-2H3,(H,22,24)/t13-,14+/m0/s1

Standard InChI Key:  VNYMKPMXOYCTFQ-UONOGXRCSA-N

Alternative Forms

1. Parent:

   

   ALA4450397

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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: 366.79

Molecular Weight (Monoisotopic): 366.1122

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.48

CX Basic pKa: 7.48

CX LogP: 3.53

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.73

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