2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid

C27H29F3N4O4S — CID 155046892

About 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid

2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid (PubChem CID 155046892) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid
• PubChem CID: 155046892
• Molecular Formula: C27H29F3N4O4S
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid
• SMILES: CCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC(C)(CC(=O)O)CC3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C27H29F3N4O4S/c1-3-18-7-4-5-8-19(18)25-20(27(28,29)30)11-12-21(31-25)33-39(37,38)23-10-6-9-22(32-23)34-15-13-26(2,14-16-34)17-24(35)36/h4-12H,3,13-17H2,1-2H3,(H,31,33)(H,35,36)
• InChIKey: ADCSLCXAFMZKBW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid (CID 155046892) is 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid is CCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC(C)(CC(=O)O)CC3)n2)ccc1C(F)(F)F.

What is the InChIKey of 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid?

The InChIKey is ADCSLCXAFMZKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-3-18-7-4-5-8-19(18)25-20(27(28,29)30)11-12-21(31-25)33-39(37,38)23-10-6-9-22(32-23)34-15-13-26(2,14-16-34)17-24(35)36/h4-12H,3,13-17H2,1-2H3,(H,31,33)(H,35,36).

What are the key properties of 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid?

2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid has a molecular weight of 562.61 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 155046892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).