(1R,2S,9S,10R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 206583
• Molecular Formular: C23H27ClF3N3S
• Molecular Mass: 469.9937896
• Monoisotopic Mass: 469.15663122
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H27ClF3N3S/c24-18-7-6-17(23(25,26)27)12-19(18)28-22(31)30-9-3-4-14-10-15-11-16(21(14)30)13-29-8-2-1-5-20(15)29/h6-7,10,12,15-16,20-21H,1-5,8-9,11,13H2,(H,28,31)/t15-,16-,20-,21-/m1/s1
• InChIKey: XBGBXONEELVYPX-IMAQQZIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S,10R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide
• IUPAC Traditional name: (1R,2S,9S,10R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide

Database IDs

• PubChem SID: 164262493
• PubChem CID: 5303238

CALCULATED PROPERTIES

• Acid pKa: 8.952935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.16635
• LogD (pH = 7.4): 3.4778154
• Log P: 4.715136
• Molar Refractivity: 125.2682 cm^3
• Polarizability: 46.712387 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds