(15S)-13-[2-chloro-5-(trifluoromethyl)phenyl]-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 202909
• Molecular Formular: C27H19ClF3N3O2
• Molecular Mass: 509.9068696
• Monoisotopic Mass: 509.1117892
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H19ClF3N3O2/c1-14-6-8-15(9-7-14)24-23-18(17-4-2-3-5-20(17)32-23)13-22-25(35)34(26(36)33(22)24)21-12-16(27(29,30)31)10-11-19(21)28/h2-12,22,24,32H,13H2,1H3/t22-,24?/m0/s1
• InChIKey: ITPWXGZEIKWAFE-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-[2-chloro-5-(trifluoromethyl)phenyl]-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-[2-chloro-5-(trifluoromethyl)phenyl]-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164258819
• PubChem CID: 16400428

CALCULATED PROPERTIES

• Acid pKa: 12.918929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4297256
• LogD (pH = 7.4): 6.4297247
• Log P: 6.4297256
• Molar Refractivity: 129.3511 cm^3
• Polarizability: 49.486256 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds