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

C26H24F3N3O7S — CID 10460840

IUPAC4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H24F3N3O7S/c1-15(2)22(23(34)26(27,28)29)30-21(33)14-32-20(16-6-4-3-5-7-16)13-12-19(24(32)35)31-40(38,39)18-10-8-17(9-11-18)25(36)37/h3-13,15,22,31H,14H2,1-2H3,(H,30,33)(H,36,37)
InChIKeyQBWRPBKKOFYVJD-UHFFFAOYSA-N
MW579.55 g/mol
LogP3.29
Rot. Bonds10

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

4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 10460840) has the molecular formula C26H24F3N3O7S and a molecular weight of 579.55 g/mol. Its IUPAC name is 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid
PubChem CID10460840
Molecular FormulaC26H24F3N3O7S
Molecular Weight579.55 g/mol
Exact Mass579.13
IUPAC Name4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H24F3N3O7S/c1-15(2)22(23(34)26(27,28)29)30-21(33)14-32-20(16-6-4-3-5-7-16)13-12-19(24(32)35)31-40(38,39)18-10-8-17(9-11-18)25(36)37/h3-13,15,22,31H,14H2,1-2H3,(H,30,33)(H,36,37)
InChIKeyQBWRPBKKOFYVJD-UHFFFAOYSA-N
XLogP3.29
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid (CID 10460840) is 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is QBWRPBKKOFYVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O7S/c1-15(2)22(23(34)26(27,28)29)30-21(33)14-32-20(16-6-4-3-5-7-16)13-12-19(24(32)35)31-40(38,39)18-10-8-17(9-11-18)25(36)37/h3-13,15,22,31H,14H2,1-2H3,(H,30,33)(H,36,37).
What are the key properties of 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid?
4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 579.55 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 10460840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).