2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

C28H28F4N2O3 — CID 68881310

About 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 68881310) has the molecular formula C28H28F4N2O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
• PubChem CID: 68881310
• Molecular Formula: C28H28F4N2O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
• SMILES: COc1cc2c(cc1OC)[C@H](CCc1cc(F)ccc1C(F)(F)F)N(C(C(N)=O)c1ccccc1)CC2
• InChI: InChI=1S/C28H28F4N2O3/c1-36-24-15-18-12-13-34(26(27(33)35)17-6-4-3-5-7-17)23(21(18)16-25(24)37-2)11-8-19-14-20(29)9-10-22(19)28(30,31)32/h3-7,9-10,14-16,23,26H,8,11-13H2,1-2H3,(H2,33,35)/t23-,26?/m0/s1
• InChIKey: CPRYILRXNPXJLE-ZZHFZYNASA-N
• XLogP: 5.62
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The IUPAC name of 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 68881310) is 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

What is the SMILES notation for 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The canonical SMILES for 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is COc1cc2c(cc1OC)[C@H](CCc1cc(F)ccc1C(F)(F)F)N(C(C(N)=O)c1ccccc1)CC2.

What is the InChIKey of 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The InChIKey is CPRYILRXNPXJLE-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H28F4N2O3/c1-36-24-15-18-12-13-34(26(27(33)35)17-6-4-3-5-7-17)23(21(18)16-25(24)37-2)11-8-19-14-20(29)9-10-22(19)28(30,31)32/h3-7,9-10,14-16,23,26H,8,11-13H2,1-2H3,(H2,33,35)/t23-,26?/m0/s1.

What are the key properties of 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 516.54 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 68881310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).