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

C23H27F4N3O4S — CID 174571778

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

2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine (PubChem CID 174571778) has the molecular formula C23H27F4N3O4S and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine
• PubChem CID: 174571778
• Molecular Formula: C23H27F4N3O4S
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine
• SMILES: Cc1cc(C(F)(F)F)nc(OC2CCCC2)c1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1
• InChI: InChI=1S/C23H27F4N3O4S/c1-13-10-20(23(25,26)27)29-22(34-16-6-4-5-7-16)17(13)12-28-21(31)14(2)15-8-9-19(18(24)11-15)30(3)35(32)33/h8-11,14,16H,4-7,12H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: OZBJIOSUIMVWCV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.86
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-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine?

The IUPAC name of 2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine (CID 174571778) is 2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine.

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

The canonical SMILES for 2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine is Cc1cc(C(F)(F)F)nc(OC2CCCC2)c1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1.

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

The InChIKey is OZBJIOSUIMVWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O4S/c1-13-10-20(23(25,26)27)29-22(34-16-6-4-5-7-16)17(13)12-28-21(31)14(2)15-8-9-19(18(24)11-15)30(3)35(32)33/h8-11,14,16H,4-7,12H2,1-3H3,(H,28,31)(H,32,33).

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

2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine has a molecular weight of 517.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174571778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).