2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[6-(trifluoromethyl)pyridin-3-yl]acetamide

• ChemBase ID: 225950
• Molecular Formular: C20H17F3N4O3
• Molecular Mass: 418.3691896
• Monoisotopic Mass: 418.12527508
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C20H17F3N4O3/c21-20(22,23)16-8-7-12(10-24-16)25-17(28)11-27-14-5-2-1-4-13(14)18(29)26-9-3-6-15(26)19(27)30/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,25,28)/t15-/m0/s1
• InChIKey: DKIKVSTXBDQOFQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[6-(trifluoromethyl)pyridin-3-yl]acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[6-(trifluoromethyl)pyridin-3-yl]acetamide

Database IDs

• PubChem SID: 164281860
• PubChem CID: 71691948

CALCULATED PROPERTIES

• Acid pKa: 11.897124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6504027
• LogD (pH = 7.4): 1.6503955
• Log P: 1.650409
• Molar Refractivity: 101.4426 cm^3
• Polarizability: 36.932682 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds