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

C23H28F4N4O2S2 — CID 58873531

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide (PubChem CID 58873531) has the molecular formula C23H28F4N4O2S2 and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
• PubChem CID: 58873531
• Molecular Formula: C23H28F4N4O2S2
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
• SMILES: CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=S)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
• InChI: InChI=1S/C23H28F4N4O2S2/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(34)15(2)16-4-6-19(18(24)12-16)30-35(3,32)33/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,34)
• InChIKey: VYXDGGJQSOCLJP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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]propanethioamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide (CID 58873531) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide.

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

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

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

The InChIKey is VYXDGGJQSOCLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O2S2/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(34)15(2)16-4-6-19(18(24)12-16)30-35(3,32)33/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,34).

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide has a molecular weight of 532.63 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]propanethioamide is sourced from PubChem (CID 58873531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).