N-{2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}benzamide

• ChemBase ID: 193151
• Molecular Formular: C20H20Cl3N3O2
• Molecular Mass: 440.7507
• Monoisotopic Mass: 439.06210994
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4ccccc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H20Cl3N3O2/c21-20(22,23)19(24-18(28)14-5-2-1-3-6-14)25-10-13-9-15(12-25)16-7-4-8-17(27)26(16)11-13/h1-8,13,15,19H,9-12H2,(H,24,28)/t13?,15-,19?/m0/s1
• InChIKey: COVBPMBXZYSMHA-BTUGKURYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide
• IUPAC Traditional name: N-{2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide

Database IDs

• PubChem SID: 164249061
• PubChem CID: 6574703

CALCULATED PROPERTIES

• Acid pKa: 14.854823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8798938
• LogD (pH = 7.4): 2.880261
• Log P: 2.8802657
• Molar Refractivity: 114.9792 cm^3
• Polarizability: 42.75627 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds