5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

C26H30F4N2O5Si — CID 140774188

About 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 140774188) has the molecular formula C26H30F4N2O5Si and a molecular weight of 554.61 g/mol. Its IUPAC name is 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• PubChem CID: 140774188
• Molecular Formula: C26H30F4N2O5Si
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.19
• IUPAC Name: 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• SMILES: C[Si](C)(C)c1ccc(NC(=O)[C@H]2c3ccc(OCC(F)(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F
• InChI: InChI=1S/C26H30F4N2O5Si/c1-38(2,3)21-10-7-17(14-20(21)27)31-25(36)24-19-9-8-18(37-15-26(28,29)30)13-16(19)11-12-32(24)22(33)5-4-6-23(34)35/h7-10,13-14,24H,4-6,11-12,15H2,1-3H3,(H,31,36)(H,34,35)/t24-/m1/s1
• InChIKey: VLEQINGIKWCGLJ-XMMPIXPASA-N
• XLogP: 4.63
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.63
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 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 140774188) is 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is C[Si](C)(C)c1ccc(NC(=O)[C@H]2c3ccc(OCC(F)(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F.

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

The InChIKey is VLEQINGIKWCGLJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30F4N2O5Si/c1-38(2,3)21-10-7-17(14-20(21)27)31-25(36)24-19-9-8-18(37-15-26(28,29)30)13-16(19)11-12-32(24)22(33)5-4-6-23(34)35/h7-10,13-14,24H,4-6,11-12,15H2,1-3H3,(H,31,36)(H,34,35)/t24-/m1/s1.

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

5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 554.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 140774188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).