(1S)-6,7-dimethoxy-1-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 183558
• Molecular Formular: C20H21F3N2O3
• Molecular Mass: 394.3875496
• Monoisotopic Mass: 394.1504272
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3/c1-12-16-11-18(28-3)17(27-2)9-13(16)7-8-25(12)19(26)24-15-6-4-5-14(10-15)20(21,22)23/h4-6,9-12H,7-8H2,1-3H3,(H,24,26)/t12-/m0/s1
• InChIKey: JVFHOAITDFPJNK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,7-dimethoxy-1-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (1S)-6,7-dimethoxy-1-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164239468
• PubChem CID: 6976480

CALCULATED PROPERTIES

• Acid pKa: 13.118201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0682054
• LogD (pH = 7.4): 4.0682044
• Log P: 4.0682054
• Molar Refractivity: 100.6322 cm^3
• Polarizability: 36.849995 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds