1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

C26H27F3N4O5S — CID 134306728

About 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 134306728) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
• PubChem CID: 134306728
• Molecular Formula: C26H27F3N4O5S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.17
• IUPAC Name: 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
• SMILES: CC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4CCO)n3)n2)C1
• InChI: InChI=1S/C26H27F3N4O5S/c1-25(24(35)36)13-5-14-33(16-25)21-8-4-9-22(31-21)39(37,38)32-20-11-10-19(26(27,28)29)23(30-20)18-7-3-2-6-17(18)12-15-34/h2-4,6-11,34H,5,12-16H2,1H3,(H,30,32)(H,35,36)
• InChIKey: CULTYDBGNIQINS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 132.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?

The IUPAC name of 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (CID 134306728) is 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

What is the SMILES notation for 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?

The canonical SMILES for 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4CCO)n3)n2)C1.

What is the InChIKey of 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?

The InChIKey is CULTYDBGNIQINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S/c1-25(24(35)36)13-5-14-33(16-25)21-8-4-9-22(31-21)39(37,38)32-20-11-10-19(26(27,28)29)23(30-20)18-7-3-2-6-17(18)12-15-34/h2-4,6-11,34H,5,12-16H2,1H3,(H,30,32)(H,35,36).

What are the key properties of 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?

1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 564.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-[2-(2-hydroxyethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134306728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).