1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-5-chloro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 126636
• Molecular Formular: C28H28ClF2N3O
• Molecular Mass: 495.9912264
• Monoisotopic Mass: 495.18889665
• SMILES: Fc1ccc(cc1)C(c1ccc(F)cc1)CCCN1CCC(n2c3ccc(Cl)cc3[nH]c2=O)CC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(=O)[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
• InChIKey: JCZYXTVBWHAWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-5-chloro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: clopimozide
• Synonyms: Clopimozide

Database IDs

• CAS Number: 53179-12-7
• PubChem SID: 162220966
• PubChem CID: 65449
• Chemspider ID: 58909
• KEGG ID: D02649
• Unique Ingredient Identifier: 7C6TA32SD2
• Wikipedia Title: Clopimozide

CALCULATED PROPERTIES

• Acid pKa: 12.751621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.65707
• LogD (pH = 7.4): 5.424256
• Log P: 6.429758
• Molar Refractivity: 137.0126 cm^3
• Polarizability: 51.425766 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false