(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}piperidin-2-one

• ChemBase ID: 798390
• Molecular Formular: C25H26FN3O2
• Molecular Mass: 419.4912432
• Monoisotopic Mass: 419.20090531
• SMILES: C1CCN(C(=O)/C/1=C/c1cc(c(cc1)n1cnc(c1)C)OC)[C@@H](C)c1ccc(cc1)F
• Canonical SMILES: COc1cc(ccc1n1cnc(c1)C)/C=C/1\CCCN(C1=O)[C@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
• InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}piperidin-2-one
• IUPAC Traditional name: (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene}piperidin-2-one
• Synonyms: (e)-1-((1s)-1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene)piperidin-2-one

Database IDs

• CAS Number: 870843-42-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5044627
• LogD (pH = 7.4): 4.1351852
• Log P: 4.1636953
• Molar Refractivity: 130.1529 cm^3
• Polarizability: 45.981388 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%