7-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(trifluoromethyl)-2H-chromen-2-one

• ChemBase ID: 206814
• Molecular Formular: C27H25ClF3NO5
• Molecular Mass: 535.9393096
• Monoisotopic Mass: 535.13733525
• SMILES: c1(C(F)(F)F)c2c(oc(=O)c1)cc(OCC(=O)N1[C@H]([C@H]3[C@](CC1)(O)CCCC3)c1ccc(cc1)Cl)cc2
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C27H25ClF3NO5/c28-17-6-4-16(5-7-17)25-20-3-1-2-10-26(20,35)11-12-32(25)23(33)15-36-18-8-9-19-21(27(29,30)31)14-24(34)37-22(19)13-18/h4-9,13-14,20,25,35H,1-3,10-12,15H2/t20-,25-,26-/m0/s1
• InChIKey: CTHKWPKZOPUXDN-XZZVZQAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(trifluoromethyl)chromen-2-one

Database IDs

• PubChem SID: 164262724
• PubChem CID: 16401699

CALCULATED PROPERTIES

• Acid pKa: 14.445965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.377513
• LogD (pH = 7.4): 4.3775125
• Log P: 4.377513
• Molar Refractivity: 130.1158 cm^3
• Polarizability: 49.63191 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds