1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone

C34H29ClF7NO4S — CID 118224557

About 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone

1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone (PubChem CID 118224557) has the molecular formula C34H29ClF7NO4S and a molecular weight of 716.12 g/mol. Its IUPAC name is 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone
• PubChem CID: 118224557
• Molecular Formula: C34H29ClF7NO4S
• Molecular Weight: 716.12 g/mol
• Exact Mass: 715.14
• IUPAC Name: 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone
• SMILES: CS(=O)(=O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc(F)c1C(=O)C(F)(F)F
• InChI: InChI=1S/C34H29ClF7NO4S/c1-48(45,46)29-19-25(18-28(36)30(29)32(44)34(40,41)42)47-17-9-16-43(20-24-14-8-15-27(31(24)35)33(37,38)39)21-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-15,18-19,26H,9,16-17,20-21H2,1H3
• InChIKey: OSCKTKXYFUYEPM-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.12
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone (CID 118224557) is 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone is CS(=O)(=O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc(F)c1C(=O)C(F)(F)F.

What is the InChIKey of 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone?

The InChIKey is OSCKTKXYFUYEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF7NO4S/c1-48(45,46)29-19-25(18-28(36)30(29)32(44)34(40,41)42)47-17-9-16-43(20-24-14-8-15-27(31(24)35)33(37,38)39)21-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-15,18-19,26H,9,16-17,20-21H2,1H3.

What are the key properties of 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone?

1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone has a molecular weight of 716.12 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118224557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).