N-[4-(benzyloxy)phenyl]-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide

• ChemBase ID: 169232
• Molecular Formular: C33H30FNO4
• Molecular Mass: 523.5940032
• Monoisotopic Mass: 523.21588667
• SMILES: c1(C(=O)C(C(C(=O)Nc2ccc(cc2)OCc2ccccc2)C(=O)C(C)C)c2ccccc2)ccc(cc1)F
• Canonical SMILES: O=C(C(C(C(=O)c1ccc(cc1)F)c1ccccc1)C(=O)C(C)C)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C33H30FNO4/c1-22(2)31(36)30(29(24-11-7-4-8-12-24)32(37)25-13-15-26(34)16-14-25)33(38)35-27-17-19-28(20-18-27)39-21-23-9-5-3-6-10-23/h3-20,22,29-30H,21H2,1-2H3,(H,35,38)
• InChIKey: GQGGAQUHBXLZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)phenyl]-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
• IUPAC Traditional name: N-[4-(benzyloxy)phenyl]-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
• Synonyms: 4-Fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-β-phenyl-N-[4-(phenylmethoxy)phenyl]benzenebutanamide; 4-Methyl-3-oxo-N-(4-benzyloxyphenyl)-2-[1-phenyl-2-(4-fluorophenyl)-2-oxoethyl]pentamide; 2-[2-(4-Fluorophenyl)-2-oxo-1-phenyl-ethyl]-4-methyl-3-oxo-pentanoic Acid, (4-Benzyloxy-phenyl)-amide

Database IDs

• CAS Number: 163217-67-2
• PubChem SID: 162263364
• PubChem CID: 10697370

CALCULATED PROPERTIES

• Acid pKa: 9.181447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.484088
• LogD (pH = 7.4): 7.4770584
• Log P: 7.4841785
• Molar Refractivity: 150.6373 cm^3
• Polarizability: 57.323933 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - F595737

A intermediate of the metabolite of Atorvastin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholes