N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H19Cl3F9NO3S — CID 130236347

About N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130236347) has the molecular formula C24H19Cl3F9NO3S and a molecular weight of 678.83 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 130236347
• Molecular Formula: C24H19Cl3F9NO3S
• Molecular Weight: 678.83 g/mol
• Exact Mass: 677.00
• IUPAC Name: N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H19Cl3F9NO3S/c1-2-14(10-41(39,40)11-22(28,29)30)37-21(38)15-5-3-12(7-17(15)24(34,35)36)4-6-16(23(31,32)33)13-8-18(25)20(27)19(26)9-13/h3-9,14,16H,2,10-11H2,1H3,(H,37,38)/b6-4+
• InChIKey: FIDWINKAYCIQTH-GQCTYLIASA-N
• XLogP: 8.51
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236347) is N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is FIDWINKAYCIQTH-GQCTYLIASA-N. The full InChI is InChI=1S/C24H19Cl3F9NO3S/c1-2-14(10-41(39,40)11-22(28,29)30)37-21(38)15-5-3-12(7-17(15)24(34,35)36)4-6-16(23(31,32)33)13-8-18(25)20(27)19(26)9-13/h3-9,14,16H,2,10-11H2,1H3,(H,37,38)/b6-4+.

What are the key properties of N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 678.83 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130236347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).