1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one

C27H26F3NO3 — CID 92772469

About 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one

1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one (PubChem CID 92772469) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one
• PubChem CID: 92772469
• Molecular Formula: C27H26F3NO3
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.19
• IUPAC Name: 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)N(C(=O)CCc1ccccc1)CC2
• InChI: InChI=1S/C27H26F3NO3/c1-33-23-16-19-13-14-31(25(32)12-11-18-7-4-3-5-8-18)26(22(19)17-24(23)34-2)20-9-6-10-21(15-20)27(28,29)30/h3-10,15-17,26H,11-14H2,1-2H3/t26-/m1/s1
• InChIKey: CRZFZKWOZKKZNJ-AREMUKBSSA-N
• XLogP: 5.83
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one (CID 92772469) is 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one is COc1cc2c(cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)N(C(=O)CCc1ccccc1)CC2.

What is the InChIKey of 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one?

The InChIKey is CRZFZKWOZKKZNJ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-33-23-16-19-13-14-31(25(32)12-11-18-7-4-3-5-8-18)26(22(19)17-24(23)34-2)20-9-6-10-21(15-20)27(28,29)30/h3-10,15-17,26H,11-14H2,1-2H3/t26-/m1/s1.

What are the key properties of 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one?

1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one has a molecular weight of 469.50 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 92772469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).