3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine

• ChemBase ID: 127992
• Molecular Formular: C20H19F6NO
• Molecular Mass: 403.3613792
• Monoisotopic Mass: 403.13708355
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)COC1CCCNC1c1ccccc1
• Canonical SMILES: FC(c1cc(COC2CCCNC2c2ccccc2)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2
• InChIKey: FCDRFVCGMLUYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine
• IUPAC Traditional name: 3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine
• Synonyms: L-733,060

Database IDs

• CAS Number: 148700-85-0
• PubChem SID: 162222308
• PubChem CID: 132846; 4302965
• CHEMBL: 27006
• Wikipedia Title: L-733,060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4140062
• LogD (pH = 7.4): 3.8186169
• Log P: 5.490121
• Molar Refractivity: 93.7909 cm^3
• Polarizability: 34.66278 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false