3-(4-fluorobenzoyl)-2-(2-methylpropyl)-N,3-diphenyloxirane-2-carboxamide

• ChemBase ID: 160881
• Molecular Formular: C26H24FNO3
• Molecular Mass: 417.4720632
• Monoisotopic Mass: 417.17402185
• SMILES: C1(C(=O)Nc2ccccc2)(C(O1)(C(=O)c1ccc(cc1)F)c1ccccc1)CC(C)C
• Canonical SMILES: CC(CC1(OC1(c1ccccc1)C(=O)c1ccc(cc1)F)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C26H24FNO3/c1-18(2)17-25(24(30)28-22-11-7-4-8-12-22)26(31-25,20-9-5-3-6-10-20)23(29)19-13-15-21(27)16-14-19/h3-16,18H,17H2,1-2H3,(H,28,30)
• InChIKey: WTTRRISNQAPVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzoyl)-2-(2-methylpropyl)-N,3-diphenyloxirane-2-carboxamide
• IUPAC Traditional name: 3-(4-fluorobenzoyl)-2-(2-methylpropyl)-N,3-diphenyloxirane-2-carboxamide
• Synonyms: 3-(4-Fluorobenzoyl)-2-isobutyryl-3-phenyloxirane-2-carboxylic Acid Phenylamide; 3-(4-Fluorobenzoyl)-2-(2-methylpropyl)-N,3-diphenyl-2-oxiranecarboxamide; Atorvastatin Oxirane Impurity

Database IDs

• CAS Number: 1246818-88-1
• PubChem SID: 162255016
• PubChem CID: 71313525

CALCULATED PROPERTIES

• Acid pKa: 12.627938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1514535
• LogD (pH = 7.4): 6.151451
• Log P: 6.1514535
• Molar Refractivity: 117.9783 cm^3
• Polarizability: 45.1012 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A791850

Atorvastatin impurity (Atorvastatin related compound D).