2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide

C26H28F4N4O3S2 — CID 25104589

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 25104589) has the molecular formula C26H28F4N4O3S2 and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 25104589
• Molecular Formula: C26H28F4N4O3S2
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.15
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide
• SMILES: CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccc(NS(C)(=O)=O)c(F)c2)c2cccs2)CC1
• InChI: InChI=1S/C26H28F4N4O3S2/c1-16-9-11-34(12-10-16)24-18(6-8-22(32-24)26(28,29)30)15-31-25(35)23(21-4-3-13-38-21)17-5-7-20(19(27)14-17)33-39(2,36)37/h3-8,13-14,16,23,33H,9-12,15H2,1-2H3,(H,31,35)
• InChIKey: HZXYSRCVWFVRAV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 91.40 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	584.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide (CID 25104589) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccc(NS(C)(=O)=O)c(F)c2)c2cccs2)CC1.

What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide?

The InChIKey is HZXYSRCVWFVRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O3S2/c1-16-9-11-34(12-10-16)24-18(6-8-22(32-24)26(28,29)30)15-31-25(35)23(21-4-3-13-38-21)17-5-7-20(19(27)14-17)33-39(2,36)37/h3-8,13-14,16,23,33H,9-12,15H2,1-2H3,(H,31,35).

What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide?

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 584.66 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 25104589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).