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

C25H29F4N3O3S — CID 174557094

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

2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 174557094) has the molecular formula C25H29F4N3O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
• PubChem CID: 174557094
• Molecular Formula: C25H29F4N3O3S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1C=CC1CCCCC1)c1ccc(N(C)S(=O)O)c(F)c1
• InChI: InChI=1S/C25H29F4N3O3S/c1-16(18-9-12-22(20(26)14-18)32(2)36(34)35)24(33)30-15-19-10-13-23(25(27,28)29)31-21(19)11-8-17-6-4-3-5-7-17/h8-14,16-17H,3-7,15H2,1-2H3,(H,30,33)(H,34,35)
• InChIKey: NZLRRZVMLWZXJA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (CID 174557094) is 2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.

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

The canonical SMILES for 2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is CC(C(=O)NCc1ccc(C(F)(F)F)nc1C=CC1CCCCC1)c1ccc(N(C)S(=O)O)c(F)c1.

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

The InChIKey is NZLRRZVMLWZXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O3S/c1-16(18-9-12-22(20(26)14-18)32(2)36(34)35)24(33)30-15-19-10-13-23(25(27,28)29)31-21(19)11-8-17-6-4-3-5-7-17/h8-14,16-17H,3-7,15H2,1-2H3,(H,30,33)(H,34,35).

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

2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 527.58 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174557094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).