2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C25H24F5N3O4S — CID 89455290

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89455290) has the molecular formula C25H24F5N3O4S and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89455290
• Molecular Formula: C25H24F5N3O4S
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.14
• IUPAC Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(N)S(C)(=O)=O)c(F)c2)cc1F
• InChI: InChI=1S/C25H24F5N3O4S/c1-13(14-4-7-17(18(26)10-14)23(31)38(3,35)36)24(34)32-12-16-6-9-21(25(28,29)30)33-22(16)15-5-8-20(37-2)19(27)11-15/h4-11,13,23H,12,31H2,1-3H3,(H,32,34)
• InChIKey: MSSKZCMEQXCWIZ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89455290) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(N)S(C)(=O)=O)c(F)c2)cc1F.

What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is MSSKZCMEQXCWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N3O4S/c1-13(14-4-7-17(18(26)10-14)23(31)38(3,35)36)24(34)32-12-16-6-9-21(25(28,29)30)33-22(16)15-5-8-20(37-2)19(27)11-15/h4-11,13,23H,12,31H2,1-3H3,(H,32,34).

What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 557.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89455290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).