N-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H17Cl3F9NO3S — CID 130236536

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

N-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130236536) has the molecular formula C24H17Cl3F9NO3S and a molecular weight of 676.81 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]-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-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 130236536
• Molecular Formula: C24H17Cl3F9NO3S
• Molecular Weight: 676.81 g/mol
• Exact Mass: 674.99
• IUPAC Name: N-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: O=C(NC1(CS(=O)(=O)CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H17Cl3F9NO3S/c25-17-8-13(9-18(26)19(17)27)15(23(31,32)33)4-2-12-1-3-14(16(7-12)24(34,35)36)20(38)37-21(5-6-21)10-41(39,40)11-22(28,29)30/h1-4,7-9,15H,5-6,10-11H2,(H,37,38)/b4-2+
• InChIKey: QMKMTGDAJPTNOO-DUXPYHPUSA-N
• XLogP: 8.26
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	8.26
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-trifluoroethylsulfonylmethyl)cyclopropyl]-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-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236536) is N-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]-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-trifluoroethylsulfonylmethyl)cyclopropyl]-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-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(CS(=O)(=O)CC(F)(F)F)CC1)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-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is QMKMTGDAJPTNOO-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H17Cl3F9NO3S/c25-17-8-13(9-18(26)19(17)27)15(23(31,32)33)4-2-12-1-3-14(16(7-12)24(34,35)36)20(38)37-21(5-6-21)10-41(39,40)11-22(28,29)30/h1-4,7-9,15H,5-6,10-11H2,(H,37,38)/b4-2+.

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

N-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 676.81 g/mol, XLogP of 8.26, 8 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-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130236536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).