2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid

C28H31F3N4O4S — CID 134345688

About 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid

2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid (PubChem CID 134345688) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid
• PubChem CID: 134345688
• Molecular Formula: C28H31F3N4O4S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid
• SMILES: CCCC1CC(C(=O)O)CC(C)N1c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C)n2)n1
• InChI: InChI=1S/C28H31F3N4O4S/c1-4-8-20-16-19(27(36)37)15-18(3)35(20)24-11-7-12-25(33-24)40(38,39)34-23-14-13-22(28(29,30)31)26(32-23)21-10-6-5-9-17(21)2/h5-7,9-14,18-20H,4,8,15-16H2,1-3H3,(H,32,34)(H,36,37)
• InChIKey: SFESMZWVCOXMAX-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid?

The IUPAC name of 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid (CID 134345688) is 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid.

What is the SMILES notation for 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid?

The canonical SMILES for 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid is CCCC1CC(C(=O)O)CC(C)N1c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C)n2)n1.

What is the InChIKey of 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid?

The InChIKey is SFESMZWVCOXMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-4-8-20-16-19(27(36)37)15-18(3)35(20)24-11-7-12-25(33-24)40(38,39)34-23-14-13-22(28(29,30)31)26(32-23)21-10-6-5-9-17(21)2/h5-7,9-14,18-20H,4,8,15-16H2,1-3H3,(H,32,34)(H,36,37).

What are the key properties of 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid?

2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid has a molecular weight of 576.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 134345688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).