(1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H23F3N2O3 — CID 92772459

About (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 92772459) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 92772459
• Molecular Formula: C25H23F3N2O3
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.17
• IUPAC Name: (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccccc1)CC2
• InChI: InChI=1S/C25H23F3N2O3/c1-32-21-14-16-11-12-30(24(31)29-19-9-4-3-5-10-19)23(20(16)15-22(21)33-2)17-7-6-8-18(13-17)25(26,27)28/h3-10,13-15,23H,11-12H2,1-2H3,(H,29,31)/t23-/m1/s1
• InChIKey: WNDCENPJCUXGLH-HSZRJFAPSA-N
• XLogP: 5.90
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 92772459) is (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccccc1)CC2.

What is the InChIKey of (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is WNDCENPJCUXGLH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-32-21-14-16-11-12-30(24(31)29-19-9-4-3-5-10-19)23(20(16)15-22(21)33-2)17-7-6-8-18(13-17)25(26,27)28/h3-10,13-15,23H,11-12H2,1-2H3,(H,29,31)/t23-/m1/s1.

What are the key properties of (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

(1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 456.46 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 92772459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).