1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one

• ChemBase ID: 130413
• Molecular Formular: C22H23F4NO2
• Molecular Mass: 409.4171328
• Monoisotopic Mass: 409.16649186
• SMILES: FC(F)(F)c1cccc(c1)C1(O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
• InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: trifluperidol
• Synonyms: Trifluperidol

Database IDs

• CAS Number: 749-13-3
• PubChem SID: 162224692
• PubChem CID: 5567
• ATC CODE: N05AD02
• CHEMBL: 15023
• Chemspider ID: 5366
• Unique Ingredient Identifier: R8869Q7R8I
• Wikipedia Title: Trifluperidol

CALCULATED PROPERTIES

• Acid pKa: 13.930203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4533453
• LogD (pH = 7.4): 3.2190871
• Log P: 3.9349177
• Molar Refractivity: 103.7608 cm^3
• Polarizability: 38.675747 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral