(2S)-9-(3-ethoxy-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: 211441
• Molecular Formular: C34H34F3N3O4
• Molecular Mass: 605.6466696
• Monoisotopic Mass: 605.25014124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(C(F)(F)F)ccc1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C34H34F3N3O4/c1-4-15-44-27-14-13-22(17-28(27)43-5-2)25-19-40-29(41)20-39(18-21-9-8-10-23(16-21)34(35,36)37)32(42)33(40,3)31-30(25)24-11-6-7-12-26(24)38-31/h6-14,16-17,25,38H,4-5,15,18-20H2,1-3H3/t25?,33-/m0/s1
• InChIKey: BLJZNRXVNXEZOL-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-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-ethoxy-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: 164267351
• PubChem CID: 16403869

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.686527
• LogD (pH = 7.4): 5.686527
• Log P: 5.686527
• Molar Refractivity: 160.8457 cm^3
• Polarizability: 61.89689 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds