2-(4-fluorophenoxy)-N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide

• ChemBase ID: 193274
• Molecular Formular: C22H22Cl3FN4O3S
• Molecular Mass: 547.8574832
• Monoisotopic Mass: 546.04622284
• SMILES: n12c([C@@H]3CN(C(=S)NC(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)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)F
• InChI: InChI=1S/C22H22Cl3FN4O3S/c23-22(24,25)20(27-18(31)12-33-16-6-4-15(26)5-7-16)28-21(34)29-9-13-8-14(11-29)17-2-1-3-19(32)30(17)10-13/h1-7,13-14,20H,8-12H2,(H,27,31)(H,28,34)
• InChIKey: UBWWLOCXAXVXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide
• IUPAC Traditional name: 2-(4-fluorophenoxy)-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}acetamide

Database IDs

• PubChem SID: 164249184
• PubChem CID: 16398048

CALCULATED PROPERTIES

• Acid pKa: 8.899413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6924372
• LogD (pH = 7.4): 2.680617
• Log P: 2.6925912
• Molar Refractivity: 136.3227 cm^3
• Polarizability: 51.284866 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds