2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid

C26H25F3N4O4S — CID 155046899

About 2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 155046899) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 155046899
• Molecular Formula: C26H25F3N4O4S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: C=Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](CC(=O)O)C3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O4S/c1-2-18-8-3-4-9-19(18)25-20(26(27,28)29)12-13-21(30-25)32-38(36,37)23-11-5-10-22(31-23)33-14-6-7-17(16-33)15-24(34)35/h2-5,8-13,17H,1,6-7,14-16H2,(H,30,32)(H,34,35)/t17-/m1/s1
• InChIKey: JZMUGQXUDHUYCC-QGZVFWFLSA-N
• XLogP: 5.30
• 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	546.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 155046899) is 2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

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

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

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

The InChIKey is JZMUGQXUDHUYCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-2-18-8-3-4-9-19(18)25-20(26(27,28)29)12-13-21(30-25)32-38(36,37)23-11-5-10-22(31-23)33-14-6-7-17(16-33)15-24(34)35/h2-5,8-13,17H,1,6-7,14-16H2,(H,30,32)(H,34,35)/t17-/m1/s1.

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

2-[(3R)-1-[6-[[6-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 546.57 g/mol, XLogP of 5.30, 8 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-(2-ethenylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 155046899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).