4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide

• ChemBase ID: 203875
• Molecular Formular: C28H21F3N4O4
• Molecular Mass: 534.4859496
• Monoisotopic Mass: 534.15148983
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C28H21F3N4O4/c1-27-23-21(20-4-2-3-5-22(20)33-23)14-15-34(27)26(38)35(25(27)37)18-10-6-16(7-11-18)24(36)32-17-8-12-19(13-9-17)39-28(29,30)31/h2-13,33H,14-15H2,1H3,(H,32,36)/t27-/m0/s1
• InChIKey: WVHSBSNUWAQYCZ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
• IUPAC Traditional name: 4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide

Database IDs

• PubChem SID: 164259785
• PubChem CID: 6571464

CALCULATED PROPERTIES

• Acid pKa: 11.618525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.605933
• LogD (pH = 7.4): 5.6059084
• Log P: 5.605933
• Molar Refractivity: 132.5657 cm^3
• Polarizability: 51.43457 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds