1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)(3,3,4,5,5-2H5)piperidin-1-ium-1-olate

• ChemBase ID: 176730
• Molecular Formular: C28H29F2N3O2
• Molecular Mass: 477.5455664
• Monoisotopic Mass: 477.22278362
• SMILES: c1c(ccc(c1)C(CCC[N+]1(CCC(CC1)n1c2c([nH]c1=O)cccc2)[O-])c1ccc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N+]1([O-])CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C28H29F2N3O2/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-33(35)18-15-24(16-19-33)32-27-6-2-1-5-26(27)31-28(32)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
• InChIKey: SAVNBLOUWOJISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)(3,3,4,5,5-^2H₅)piperidin-1-ium-1-olate
• IUPAC Traditional name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-3H-1,3-benzodiazol-1-yl)(3,3,4,5,5-^2H₅)piperidin-1-ium-1-olate
• Synonyms: 1-[1-[4,4-Bis(4-fluorophenyl)butyl]-1-oxido-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one-d5; Pimozide-d5 N-Oxide

Database IDs

• PubChem SID: 164232640
• PubChem CID: 71751670

CALCULATED PROPERTIES

• Acid pKa: 12.898428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7010417
• LogD (pH = 7.4): 4.701333
• Log P: 4.7013383
• Molar Refractivity: 134.2527 cm^3
• Polarizability: 49.697063 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P447812

Labelled Pimozide N-Oxide (P447810). Pimozide N-Oxide is an impurity of Pimozide (P447800) with hERG inhibitory activity. Pimozide impurity E.