2-(4-fluorophenoxy)-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}acetamide

• ChemBase ID: 193475
• Molecular Formular: C21H21Cl3FN3O3
• Molecular Mass: 488.7671432
• Monoisotopic Mass: 487.06325281
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC(=O)COc4ccc(F)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)F
• InChI: InChI=1S/C21H21Cl3FN3O3/c22-21(23,24)20(26-18(29)12-31-16-6-4-15(25)5-7-16)27-9-13-8-14(11-27)17-2-1-3-19(30)28(17)10-13/h1-7,13-14,20H,8-12H2,(H,26,29)
• InChIKey: SQHYWYFBTZVUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-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}acetamide
• IUPAC Traditional name: 2-(4-fluorophenoxy)-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}acetamide

Database IDs

• PubChem SID: 164249385
• PubChem CID: 16398108

CALCULATED PROPERTIES

• Acid pKa: 8.795082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6852171
• LogD (pH = 7.4): 2.670539
• Log P: 2.6856968
• Molar Refractivity: 120.4872 cm^3
• Polarizability: 45.274616 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds