3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid

C24H23F3N2O4S — CID 123986555

IUPAC3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H23F3N2O4S/c1-3-21(17-7-5-4-6-8-17)29(15-19-10-9-18(23(30)31)13-16(19)2)34(32,33)20-11-12-22(28-14-20)24(25,26)27/h4-14,21H,3,15H2,1-2H3,(H,30,31)
InChIKeyRBHIPMMBYKQXRC-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.45
Rot. Bonds8

About 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid

3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid (PubChem CID 123986555) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
PubChem CID123986555
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC Name3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H23F3N2O4S/c1-3-21(17-7-5-4-6-8-17)29(15-19-10-9-18(23(30)31)13-16(19)2)34(32,33)20-11-12-22(28-14-20)24(25,26)27/h4-14,21H,3,15H2,1-2H3,(H,30,31)
InChIKeyRBHIPMMBYKQXRC-UHFFFAOYSA-N
XLogP5.45
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid (CID 123986555) is 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid is CCC(c1ccccc1)N(Cc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
The InChIKey is RBHIPMMBYKQXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-3-21(17-7-5-4-6-8-17)29(15-19-10-9-18(23(30)31)13-16(19)2)34(32,33)20-11-12-22(28-14-20)24(25,26)27/h4-14,21H,3,15H2,1-2H3,(H,30,31).
What are the key properties of 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid has a molecular weight of 492.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[1-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 123986555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).