(2S)-9-(4-ethylphenyl)-2-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208578
• Molecular Formular: C31H28F3N3O2
• Molecular Mass: 531.5681296
• Monoisotopic Mass: 531.21336181
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(C(F)(F)F)ccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H28F3N3O2/c1-3-19-11-13-21(14-12-19)24-17-37-26(38)18-36(16-20-7-6-8-22(15-20)31(32,33)34)29(39)30(37,2)28-27(24)23-9-4-5-10-25(23)35-28/h4-15,24,35H,3,16-18H2,1-2H3/t24?,30-/m0/s1
• InChIKey: XRPOJUZDTVGSBX-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-2-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-ethylphenyl)-2-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164264488
• PubChem CID: 16402326

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.723721
• LogD (pH = 7.4): 5.723721
• Log P: 5.723721
• Molar Refractivity: 143.5403 cm^3
• Polarizability: 54.912598 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds