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

C26H27F3N4O4S — CID 154674700

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

2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 154674700) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 154674700
• Molecular Formula: C26H27F3N4O4S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.17
• IUPAC Name: 2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O4S/c1-17-7-3-4-8-18(17)24-19(26(27,28)29)11-12-20(30-24)32-38(36,37)22-10-5-9-21(31-22)33-14-6-13-25(2,16-33)15-23(34)35/h3-5,7-12H,6,13-16H2,1-2H3,(H,30,32)(H,34,35)/t25-/m0/s1
• InChIKey: WMJNOIVPJDPPFF-VWLOTQADSA-N
• XLogP: 5.35
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 154674700) is 2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F.

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

The InChIKey is WMJNOIVPJDPPFF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-17-7-3-4-8-18(17)24-19(26(27,28)29)11-12-20(30-24)32-38(36,37)22-10-5-9-21(31-22)33-14-6-13-25(2,16-33)15-23(34)35/h3-5,7-12H,6,13-16H2,1-2H3,(H,30,32)(H,34,35)/t25-/m0/s1.

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

2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 548.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 154674700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).