5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

C27H31F4NO5Si — CID 161119930

About 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 161119930) has the molecular formula C27H31F4NO5Si and a molecular weight of 553.63 g/mol. Its IUPAC name is 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• PubChem CID: 161119930
• Molecular Formula: C27H31F4NO5Si
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.19
• IUPAC Name: 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• SMILES: C[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OCC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F
• InChI: InChI=1S/C27H31F4NO5Si/c1-38(2,3)27-20(28)11-16(12-21(27)29)13-22(33)26-19-8-7-18(37-15-23(30)31)14-17(19)9-10-32(26)24(34)5-4-6-25(35)36/h7-8,11-12,14,23,26H,4-6,9-10,13,15H2,1-3H3,(H,35,36)/t26-/m1/s1
• InChIKey: UKUUMXIBVIPTGH-AREMUKBSSA-N
• XLogP: 4.65
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 161119930) is 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is C[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OCC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F.

What is the InChIKey of 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The InChIKey is UKUUMXIBVIPTGH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31F4NO5Si/c1-38(2,3)27-20(28)11-16(12-21(27)29)13-22(33)26-19-8-7-18(37-15-23(30)31)14-17(19)9-10-32(26)24(34)5-4-6-25(35)36/h7-8,11-12,14,23,26H,4-6,9-10,13,15H2,1-3H3,(H,35,36)/t26-/m1/s1.

What are the key properties of 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 553.63 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 161119930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).