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

• ChemBase ID: 205976
• Molecular Formular: C23H28F3N3S
• Molecular Mass: 435.5487296
• Monoisotopic Mass: 435.19560357
• 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)ccc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3S/c24-23(25,26)18-6-3-7-19(13-18)27-22(30)29-10-4-5-15-11-16-12-17(21(15)29)14-28-9-2-1-8-20(16)28/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,27,30)/t16-,17-,20-,21-/m1/s1
• InChIKey: HTSQOTRABQZKFA-DEPWHIHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S,10R)-N-[3-(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-[3-(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: 164261886
• PubChem CID: 6353790

CALCULATED PROPERTIES

• Acid pKa: 9.059253
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5607833
• LogD (pH = 7.4): 2.8703492
• Log P: 4.1634502
• Molar Refractivity: 120.4634 cm^3
• Polarizability: 44.790363 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