(2S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 202920
• Molecular Formular: C21H15ClF3N3O2
• Molecular Mass: 433.8109096
• Monoisotopic Mass: 433.08048908
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(F)(F)F
• InChI: InChI=1S/C21H15ClF3N3O2/c1-20-17-13(12-4-2-3-5-15(12)26-17)8-9-27(20)19(30)28(18(20)29)16-10-11(21(23,24)25)6-7-14(16)22/h2-7,10,26H,8-9H2,1H3/t20-/m0/s1
• InChIKey: DJHFIIIIBKWQTJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164258830
• PubChem CID: 6570835

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5648303
• LogD (pH = 7.4): 4.5648303
• Log P: 4.5648303
• Molar Refractivity: 104.7404 cm^3
• Polarizability: 40.063946 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds