4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid

C26H24F3N3O7S — CID 67821138

About 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid

4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid (PubChem CID 67821138) has the molecular formula C26H24F3N3O7S and a molecular weight of 579.55 g/mol. Its IUPAC name is 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid
• PubChem CID: 67821138
• Molecular Formula: C26H24F3N3O7S
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.13
• IUPAC Name: 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid
• SMILES: CC(C)C(NC(=O)Cc1cc(-c2ccccc2)[nH]c(=O)c1NS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C26H24F3N3O7S/c1-14(2)21(23(34)26(27,28)29)31-20(33)13-17-12-19(15-6-4-3-5-7-15)30-24(35)22(17)32-40(38,39)18-10-8-16(9-11-18)25(36)37/h3-12,14,21,32H,13H2,1-2H3,(H,30,35)(H,31,33)(H,36,37)
• InChIKey: RRYRDLXDAIFIQZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 162.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid?

The IUPAC name of 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid (CID 67821138) is 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid is CC(C)C(NC(=O)Cc1cc(-c2ccccc2)[nH]c(=O)c1NS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)C(F)(F)F.

What is the InChIKey of 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid?

The InChIKey is RRYRDLXDAIFIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O7S/c1-14(2)21(23(34)26(27,28)29)31-20(33)13-17-12-19(15-6-4-3-5-7-15)30-24(35)22(17)32-40(38,39)18-10-8-16(9-11-18)25(36)37/h3-12,14,21,32H,13H2,1-2H3,(H,30,35)(H,31,33)(H,36,37).

What are the key properties of 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid?

4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid has a molecular weight of 579.55 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-oxo-4-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-1H-pyridin-3-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 67821138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).