(R)-1-(4-chlorophenyl)-N-(2-(4-hydroxy-4-(trifluoromethyl)piperidin-1-yl)-3-phenylpropyl)cyclopentanecarboxamide

ID: ALA4208555

Chembl Id: CHEMBL4208555

PubChem CID: 121304827

Max Phase: Preclinical

Molecular Formula: C27H32ClF3N2O2

Molecular Weight: 509.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1

Standard InChI:  InChI=1S/C27H32ClF3N2O2/c28-22-10-8-21(9-11-22)25(12-4-5-13-25)24(34)32-19-23(18-20-6-2-1-3-7-20)33-16-14-26(35,15-17-33)27(29,30)31/h1-3,6-11,23,35H,4-5,12-19H2,(H,32,34)/t23-/m1/s1

Standard InChI Key:  PAEBEJVPSADOMC-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA4208555

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.01

Molecular Weight (Monoisotopic): 508.2104

AlogP: 5.27

#Rotatable Bonds: 7

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.17

CX Basic pKa: 7.46

CX LogP: 5.44

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -0.81

References

1.  (2016)  7  (11): [10.1039/C6MD00387G]

Source

Source(1):

• Scientific Literature