2-(2,2-Bis(4,4-difluorocyclohexyl)ethyl)piperidine

ID: ALA4068222

Chembl Id: CHEMBL4068222

PubChem CID: 86293528

Max Phase: Preclinical

Molecular Formula: C19H31F4N

Molecular Weight: 349.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC1(F)CCC(C(CC2CCCCN2)C2CCC(F)(F)CC2)CC1

Standard InChI:  InChI=1S/C19H31F4N/c20-18(21)8-4-14(5-9-18)17(13-16-3-1-2-12-24-16)15-6-10-19(22,23)11-7-15/h14-17,24H,1-13H2

Standard InChI Key:  ODZQWWGZCHXVIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4068222

   2-[2,2-Bis(4,4-difluorocyclohexyl)ethyl]piperidine

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: 349.46

Molecular Weight (Monoisotopic): 349.2393

AlogP: 5.79

#Rotatable Bonds: 4

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.58

CX LogP: 4.51

CX LogD: 1.60

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 0.28

References

1. Tseng CC, Noordali H, Sani M, Madhani M, Grant DM, Frenneaux MP, Zanda M, Greig IR..  (2017)  Development of Fluorinated Analogues of Perhexiline with Improved Pharmacokinetic Properties and Retained Efficacy.,  60  (7): [PMID:28277663] [10.1021/acs.jmedchem.6b01592]

Source

Source(1):

• Scientific Literature