2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine

C22H28F4N4O3S — CID 175257437

About 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine

2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 175257437) has the molecular formula C22H28F4N4O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
• PubChem CID: 175257437
• Molecular Formula: C22H28F4N4O3S
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
• SMILES: CCCCN(C)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1
• InChI: InChI=1S/C22H28F4N4O3S/c1-5-6-11-29(3)20-16(8-10-19(28-20)22(24,25)26)13-27-21(31)14(2)15-7-9-18(17(23)12-15)30(4)34(32)33/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,27,31)(H,32,33)
• InChIKey: BCXPFGXNIMPETL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?

The IUPAC name of 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (CID 175257437) is 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?

The canonical SMILES for 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is CCCCN(C)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1.

What is the InChIKey of 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?

The InChIKey is BCXPFGXNIMPETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O3S/c1-5-6-11-29(3)20-16(8-10-19(28-20)22(24,25)26)13-27-21(31)14(2)15-7-9-18(17(23)12-15)30(4)34(32)33/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,27,31)(H,32,33).

What are the key properties of 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?

2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 504.55 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 175257437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).