4-methyl-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: 192950
• Molecular Formular: C21H22Cl3N3O2
• Molecular Mass: 454.77728
• Monoisotopic Mass: 453.07776
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4ccc(cc4)C)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22Cl3N3O2/c1-13-5-7-15(8-6-13)19(29)25-20(21(22,23)24)26-10-14-9-16(12-26)17-3-2-4-18(28)27(17)11-14/h2-8,14,16,20H,9-12H2,1H3,(H,25,29)/t14?,16-,20?/m0/s1
• InChIKey: CYHKENGJIPADSJ-FXUPRZHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-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: 4-methyl-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: 164248860
• PubChem CID: 6574642

CALCULATED PROPERTIES

• Acid pKa: 15.08791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3932931
• LogD (pH = 7.4): 3.393682
• Log P: 3.393687
• Molar Refractivity: 120.0204 cm^3
• Polarizability: 44.51202 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