1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 70614
• Molecular Formular: C28H27ClF5NO
• Molecular Mass: 523.965096
• Monoisotopic Mass: 523.17013327
• SMILES: N1(CCC(CC1)(O)c1cc(c(cc1)Cl)C(F)(F)F)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
• InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: penfluridol
• Synonyms: 1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3(trifluoromethyl)phenyl]-4-piperidinol; R16341; Penfluridol; Penfluridol; 1-(4,4-Bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol

Database IDs

• CAS Number: 26864-56-2
• EC Number: 248-074-5
• MDL Number: MFCD00866714
• PubChem SID: 162036329
• PubChem CID: 33630
• ATC CODE: N05AG03
• CHEMBL: 47050
• Chemspider ID: 31017
• KEGG ID: D02630
• Unique Ingredient Identifier: 25TLU22Q8H
• Wikipedia Title: Penfluridol

CALCULATED PROPERTIES

• Acid pKa: 13.904141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0664387
• LogD (pH = 7.4): 5.6779814
• Log P: 7.2468624
• Molar Refractivity: 132.6391 cm^3
• Polarizability: 49.68096 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: insoluble
• Apperance: white powder

Safety Information

• Storage Warning: IRRITANT
• RTECS: TN6957000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98% (HPLC); 95+%; 97%
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C28H27ClF5NO

DETAILS

Sigma Aldrich - P3371

Biochem/physiol Actions
T-type Ca2+ channel blocker; antipsychotic