4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C25H25F3N4O4S — CID 153409730

About 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 153409730) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 153409730
• Molecular Formula: C25H25F3N4O4S
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.15
• IUPAC Name: 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: Cc1ccccc1-c1cc(NS(=O)(=O)c2ccnc(N3CCC(C)(C(=O)O)CC3)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O4S/c1-16-5-3-4-6-18(16)19-14-21(30-15-20(19)25(26,27)28)31-37(35,36)17-7-10-29-22(13-17)32-11-8-24(2,9-12-32)23(33)34/h3-7,10,13-15H,8-9,11-12H2,1-2H3,(H,30,31)(H,33,34)
• InChIKey: AYXGDOXQGFCKOP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 153409730) is 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1ccccc1-c1cc(NS(=O)(=O)c2ccnc(N3CCC(C)(C(=O)O)CC3)c2)ncc1C(F)(F)F.

What is the InChIKey of 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is AYXGDOXQGFCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-16-5-3-4-6-18(16)19-14-21(30-15-20(19)25(26,27)28)31-37(35,36)17-7-10-29-22(13-17)32-11-8-24(2,9-12-32)23(33)34/h3-7,10,13-15H,8-9,11-12H2,1-2H3,(H,30,31)(H,33,34).

What are the key properties of 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 153409730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).