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

C23H20F5N3O2S2 — CID 58873644

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide (PubChem CID 58873644) has the molecular formula C23H20F5N3O2S2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
• PubChem CID: 58873644
• Molecular Formula: C23H20F5N3O2S2
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.09
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
• SMILES: CC(C(=S)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C23H20F5N3O2S2/c1-13(15-5-9-19(18(25)11-15)31-35(2,32)33)22(34)29-12-16-6-10-20(23(26,27)28)30-21(16)14-3-7-17(24)8-4-14/h3-11,13,31H,12H2,1-2H3,(H,29,34)
• InChIKey: OXZUDWFSOJKJFW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide (CID 58873644) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide.

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

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide is CC(C(=S)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is OXZUDWFSOJKJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N3O2S2/c1-13(15-5-9-19(18(25)11-15)31-35(2,32)33)22(34)29-12-16-6-10-20(23(26,27)28)30-21(16)14-3-7-17(24)8-4-14/h3-11,13,31H,12H2,1-2H3,(H,29,34).

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide has a molecular weight of 529.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide is sourced from PubChem (CID 58873644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).