5-(4-fluorophenyl)-1-(3-oxopropyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 168984
• Molecular Formular: C29H27FN2O2
• Molecular Mass: 454.5352832
• Monoisotopic Mass: 454.20565633
• SMILES: c1(c(n(c(c1C(=O)Nc1ccccc1)C(C)C)CCC=O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: O=CCCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C29H27FN2O2/c1-20(2)27-26(29(34)31-24-12-7-4-8-13-24)25(21-10-5-3-6-11-21)28(32(27)18-9-19-33)22-14-16-23(30)17-15-22/h3-8,10-17,19-20H,9,18H2,1-2H3,(H,31,34)
• InChIKey: VHFAMHWIQKTZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1-(3-oxopropyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-isopropyl-1-(3-oxopropyl)-N,4-diphenylpyrrole-3-carboxamide
• Synonyms: N-Phenyl-5-(4-Fluorophenyl)-2-isopropyl-1-(3-oxopropyl)-4-phenyl-1H-pyrrole-3-carboxamide; 5-(4-Fluorophenyl)-2-(1-methylethyl)-1-(3-oxopropyl)-N,4-diphenyl-1H-pyrrole-3-carboxamide

Database IDs

• CAS Number: 110862-46-9
• PubChem SID: 162263116
• PubChem CID: 11305572

CALCULATED PROPERTIES

• Acid pKa: 11.820481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.369281
• LogD (pH = 7.4): 6.369265
• Log P: 6.369281
• Molar Refractivity: 135.6172 cm^3
• Polarizability: 53.28685 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F595480

Intermediate in the synthesis of rac-3-Oxo Atorvastatin Sodium Salt (O847150).