4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}butanamide

• ChemBase ID: 185185
• Molecular Formular: C23H24F3N3O3
• Molecular Mass: 447.4501696
• Monoisotopic Mass: 447.1769763
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4cc(C(F)(F)F)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O3/c24-23(25,26)18-4-1-3-15(10-18)11-27-20(30)7-8-21(31)28-12-16-9-17(14-28)19-5-2-6-22(32)29(19)13-16/h1-6,10,16-17H,7-9,11-14H2,(H,27,30)/t16-,17+/m1/s1
• InChIKey: SIYAFSFQNAMZQK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}butanamide
• IUPAC Traditional name: 4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}butanamide

Database IDs

• PubChem SID: 164241095
• PubChem CID: 1794777

CALCULATED PROPERTIES

• Acid pKa: 14.079923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1740049
• LogD (pH = 7.4): 1.1740063
• Log P: 1.1740065
• Molar Refractivity: 114.6927 cm^3
• Polarizability: 41.862476 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds