(2S)-9-(3-methoxy-4-propoxyphenyl)-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: 212217
• Molecular Formular: C33H32F3N3O4
• Molecular Mass: 591.6200896
• Monoisotopic Mass: 591.23449118
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(C(F)(F)F)ccc1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C33H32F3N3O4/c1-4-14-43-26-13-12-21(16-27(26)42-3)24-18-39-28(40)19-38(17-20-8-7-9-22(15-20)33(34,35)36)31(41)32(39,2)30-29(24)23-10-5-6-11-25(23)37-30/h5-13,15-16,24,37H,4,14,17-19H2,1-3H3/t24?,32-/m0/s1
• InChIKey: TXJKCWQZZCQETK-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-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: 164268127
• PubChem CID: 16404323

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3297186
• LogD (pH = 7.4): 5.3297186
• Log P: 5.3297186
• Molar Refractivity: 156.0971 cm^3
• Polarizability: 60.06268 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds