2-[2-(4-fluorophenyl)-1-hydroxy-2-oxo-1-phenylethyl]-2-hydroxy-4-methyl-3-oxo-N-phenylpentanamide

• ChemBase ID: 167808
• Molecular Formular: C26H24FNO5
• Molecular Mass: 449.4708632
• Monoisotopic Mass: 449.16385109
• SMILES: C(C(=O)Nc1ccccc1)(C(C(=O)c1ccc(cc1)F)(O)c1ccccc1)(C(=O)C(C)C)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)C(C(C(=O)C(C)C)(C(=O)Nc1ccccc1)O)(c1ccccc1)O
• InChI: InChI=1S/C26H24FNO5/c1-17(2)22(29)26(33,24(31)28-21-11-7-4-8-12-21)25(32,19-9-5-3-6-10-19)23(30)18-13-15-20(27)16-14-18/h3-17,32-33H,1-2H3,(H,28,31)
• InChIKey: KNFWPOXFDYWKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)-1-hydroxy-2-oxo-1-phenylethyl]-2-hydroxy-4-methyl-3-oxo-N-phenylpentanamide
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)-1-hydroxy-2-oxo-1-phenylethyl]-2-hydroxy-4-methyl-3-oxo-N-phenylpentanamide
• Synonyms: 5,6-Dideoxy-1-C-(4-fluorophenyl)-5-methyl-2-C-phenyl-3-C-[(phenylamino)carbonyl]-hexos-4-ulose; Dihydroxy Diketo Atorvastatin Impurity

Database IDs

• CAS Number: 1046118-44-8
• PubChem SID: 162261941
• PubChem CID: 24999339

CALCULATED PROPERTIES

• Acid pKa: 9.731471
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.734316
• LogD (pH = 7.4): 4.7323236
• Log P: 4.734341
• Molar Refractivity: 122.0535 cm^3
• Polarizability: 46.476562 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D452740

Atorvastatin (A791750) impurity. A stable Atorvastatin formulation.