2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid

C26H26F4N4O4S — CID 155046831

About 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid

2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid (PubChem CID 155046831) has the molecular formula C26H26F4N4O4S and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
• PubChem CID: 155046831
• Molecular Formula: C26H26F4N4O4S
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
• SMILES: Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C26H26F4N4O4S/c1-16-7-8-17(27)13-18(16)24-19(26(28,29)30)9-10-20(31-24)33-39(37,38)22-6-3-5-21(32-22)34-12-4-11-25(2,15-34)14-23(35)36/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,31,33)(H,35,36)/t25-/m1/s1
• InChIKey: OLDDYMMDTRBMEK-RUZDIDTESA-N
• XLogP: 5.49
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid (CID 155046831) is 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid is Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@](C)(CC(=O)O)C3)n2)ccc1C(F)(F)F.

What is the InChIKey of 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid?

The InChIKey is OLDDYMMDTRBMEK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26F4N4O4S/c1-16-7-8-17(27)13-18(16)24-19(26(28,29)30)9-10-20(31-24)33-39(37,38)22-6-3-5-21(32-22)34-12-4-11-25(2,15-34)14-23(35)36/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,31,33)(H,35,36)/t25-/m1/s1.

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

2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid has a molecular weight of 566.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 155046831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).