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

C25H28F4N2O5Si — CID 162545075

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

4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (PubChem CID 162545075) has the molecular formula C25H28F4N2O5Si and a molecular weight of 540.59 g/mol. Its IUPAC name is 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
• PubChem CID: 162545075
• Molecular Formula: C25H28F4N2O5Si
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
• SMILES: C[Si](C)(C)c1c(F)cc(NC(=O)C2c3ccc(OCC(F)F)cc3CCN2C(=O)CCC(=O)O)cc1F
• InChI: InChI=1S/C25H28F4N2O5Si/c1-37(2,3)24-18(26)11-15(12-19(24)27)30-25(35)23-17-5-4-16(36-13-20(28)29)10-14(17)8-9-31(23)21(32)6-7-22(33)34/h4-5,10-12,20,23H,6-9,13H2,1-3H3,(H,30,35)(H,33,34)
• InChIKey: RRABJBJXGOTFCJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (CID 162545075) is 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is C[Si](C)(C)c1c(F)cc(NC(=O)C2c3ccc(OCC(F)F)cc3CCN2C(=O)CCC(=O)O)cc1F.

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

The InChIKey is RRABJBJXGOTFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O5Si/c1-37(2,3)24-18(26)11-15(12-19(24)27)30-25(35)23-17-5-4-16(36-13-20(28)29)10-14(17)8-9-31(23)21(32)6-7-22(33)34/h4-5,10-12,20,23H,6-9,13H2,1-3H3,(H,30,35)(H,33,34).

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

4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid has a molecular weight of 540.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 162545075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).