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

• ChemBase ID: 193040
• Molecular Formular: C20H19Cl4N3O2
• Molecular Mass: 475.19576
• Monoisotopic Mass: 473.02313758
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4cc(Cl)ccc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19Cl4N3O2/c21-15-4-1-3-13(8-15)18(29)25-19(20(22,23)24)26-9-12-7-14(11-26)16-5-2-6-17(28)27(16)10-12/h1-6,8,12,14,19H,7,9-11H2,(H,25,29)
• InChIKey: FXDKVKYFDUCLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide
• IUPAC Traditional name: 3-chloro-N-{2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}benzamide

Database IDs

• PubChem SID: 164248950
• PubChem CID: 6353193

CALCULATED PROPERTIES

• Acid pKa: 14.428064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4840126
• LogD (pH = 7.4): 3.4843066
• Log P: 3.4843104
• Molar Refractivity: 119.784 cm^3
• Polarizability: 44.68737 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