{[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyridin-2-yl)methyl]amine

• ChemBase ID: 126054
• Molecular Formular: C20H22ClF2N3O
• Molecular Mass: 393.8579864
• Monoisotopic Mass: 393.14194646
• SMILES: FC1(CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)CNCc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
• InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: befiradol
• Synonyms: Befiradol

Database IDs

• CAS Number: 208110-64-9
• PubChem SID: 162220395
• PubChem CID: 9865384
• CHEMBL: 45305
• Chemspider ID: 8041076
• Unique Ingredient Identifier: RAT9OHA1YH
• Wikipedia Title: Befiradol

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2037896
• LogD (pH = 7.4): 2.6801772
• Log P: 2.8881955
• Molar Refractivity: 101.5719 cm^3
• Polarizability: 38.621445 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled