2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid

C27H27F3N2O4 — CID 59389629

About 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid

2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid (PubChem CID 59389629) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
• PubChem CID: 59389629
• Molecular Formula: C27H27F3N2O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
• SMILES: COc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)nc1)N(C(C(=O)O)c1ccccc1)CC2
• InChI: InChI=1S/C27H27F3N2O4/c1-35-22-14-19-12-13-32(25(26(33)34)18-6-4-3-5-7-18)21(20(19)15-23(22)36-2)10-8-17-9-11-24(31-16-17)27(28,29)30/h3-7,9,11,14-16,21,25H,8,10,12-13H2,1-2H3,(H,33,34)
• InChIKey: IEDZRSNWSPBJMO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?

The IUPAC name of 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid (CID 59389629) is 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid is COc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)nc1)N(C(C(=O)O)c1ccccc1)CC2.

What is the InChIKey of 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?

The InChIKey is IEDZRSNWSPBJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-35-22-14-19-12-13-32(25(26(33)34)18-6-4-3-5-7-18)21(20(19)15-23(22)36-2)10-8-17-9-11-24(31-16-17)27(28,29)30/h3-7,9,11,14-16,21,25H,8,10,12-13H2,1-2H3,(H,33,34).

What are the key properties of 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid?

2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid has a molecular weight of 500.52 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 59389629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).