2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 226315
• Molecular Formular: C21H18F3N3O4
• Molecular Mass: 433.3805296
• Monoisotopic Mass: 433.12494073
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H18F3N3O4/c22-21(23,24)31-14-9-7-13(8-10-14)25-18(28)12-27-16-5-2-1-4-15(16)19(29)26-11-3-6-17(26)20(27)30/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,25,28)/t17-/m0/s1
• InChIKey: WXRLSNNOPFNBGR-KRWDZBQOSA-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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]acetamide

Database IDs

• PubChem SID: 164282225
• PubChem CID: 71692264

CALCULATED PROPERTIES

• Acid pKa: 12.26651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.035494
• LogD (pH = 7.4): 3.0354884
• Log P: 3.0354943
• Molar Refractivity: 101.0681 cm^3
• Polarizability: 38.51353 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds