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

• ChemBase ID: 169230
• Molecular Formular: C33H30FNO4
• Molecular Mass: 523.5940032
• Monoisotopic Mass: 523.21588667
• SMILES: c1(C(=O)C(C(C(=O)Nc2c(cccc2)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)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C33H30FNO4/c1-22(2)31(36)30(29(24-13-7-4-8-14-24)32(37)25-17-19-26(34)20-18-25)33(38)35-27-15-9-10-16-28(27)39-21-23-11-5-3-6-12-23/h3-20,22,29-30H,21H2,1-2H3,(H,35,38)
• InChIKey: AAWVPWXNZXRMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)phenyl]-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
• IUPAC Traditional name: N-[2-(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-[2-(phenylmethoxy)phenyl]benzenebutanamide; 2-[2-(4-Fluorophenyl)-2-oxo-1-phenyl-ethyl]-4-methyl-3-oxo-pentanoic Acid, (2-Benzyloxy-phenyl)-amide

Database IDs

• CAS Number: 887355-33-1
• PubChem SID: 162263362
• PubChem CID: 10625867

CALCULATED PROPERTIES

• Acid pKa: 9.1626835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.484084
• LogD (pH = 7.4): 7.476747
• Log P: 7.4841785
• Molar Refractivity: 150.6373 cm^3
• Polarizability: 57.325996 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: Light Brown Solid

DETAILS

Toronto Research Chemicals - F595735

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 hypercholest