3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid

C26H27F3N4O4S — CID 155046838

About 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid

3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid (PubChem CID 155046838) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid
• PubChem CID: 155046838
• Molecular Formula: C26H27F3N4O4S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.17
• IUPAC Name: 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid
• SMILES: Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCCCC3CCC(=O)O)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O4S/c1-17-7-2-3-9-19(17)25-20(26(27,28)29)13-14-21(30-25)32-38(36,37)23-11-6-10-22(31-23)33-16-5-4-8-18(33)12-15-24(34)35/h2-3,6-7,9-11,13-14,18H,4-5,8,12,15-16H2,1H3,(H,30,32)(H,34,35)
• InChIKey: KMPFUWVRYJHAOG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid?

The IUPAC name of 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid (CID 155046838) is 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid?

The canonical SMILES for 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCCCC3CCC(=O)O)n2)ccc1C(F)(F)F.

What is the InChIKey of 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid?

The InChIKey is KMPFUWVRYJHAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-17-7-2-3-9-19(17)25-20(26(27,28)29)13-14-21(30-25)32-38(36,37)23-11-6-10-22(31-23)33-16-5-4-8-18(33)12-15-24(34)35/h2-3,6-7,9-11,13-14,18H,4-5,8,12,15-16H2,1H3,(H,30,32)(H,34,35).

What are the key properties of 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid?

3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid has a molecular weight of 548.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 155046838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).