2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C25H24F5N3O3S — CID 89455487

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89455487) has the molecular formula C25H24F5N3O3S and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89455487
• Molecular Formula: C25H24F5N3O3S
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.15
• IUPAC Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: Cc1cc(F)cc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(N)S(C)(=O)=O)c(F)c2)c1
• InChI: InChI=1S/C25H24F5N3O3S/c1-13-8-17(10-18(26)9-13)22-16(5-7-21(33-22)25(28,29)30)12-32-24(34)14(2)15-4-6-19(20(27)11-15)23(31)37(3,35)36/h4-11,14,23H,12,31H2,1-3H3,(H,32,34)
• InChIKey: JHHKBJIGRSXWFX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89455487) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is Cc1cc(F)cc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(N)S(C)(=O)=O)c(F)c2)c1.

What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is JHHKBJIGRSXWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N3O3S/c1-13-8-17(10-18(26)9-13)22-16(5-7-21(33-22)25(28,29)30)12-32-24(34)14(2)15-4-6-19(20(27)11-15)23(31)37(3,35)36/h4-11,14,23H,12,31H2,1-3H3,(H,32,34).

What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 541.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89455487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).