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

C24H19Cl3F9NO2S — CID 130236429

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

N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130236429) has the molecular formula C24H19Cl3F9NO2S and a molecular weight of 662.83 g/mol. Its IUPAC name is N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)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-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 130236429
• Molecular Formula: C24H19Cl3F9NO2S
• Molecular Weight: 662.83 g/mol
• Exact Mass: 661.01
• IUPAC Name: N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C[C@H](CCS(=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/C24H19Cl3F9NO2S/c1-12(6-7-40(39)11-22(28,29)30)37-21(38)15-4-2-13(8-17(15)24(34,35)36)3-5-16(23(31,32)33)14-9-18(25)20(27)19(26)10-14/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,37,38)/b5-3+/t12-,16?,40?/m1/s1
• InChIKey: VSAOECMQMVBLEA-MPVFTKPVSA-N
• XLogP: 8.84
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)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-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236429) is N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)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-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)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-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C[C@H](CCS(=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-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is VSAOECMQMVBLEA-MPVFTKPVSA-N. The full InChI is InChI=1S/C24H19Cl3F9NO2S/c1-12(6-7-40(39)11-22(28,29)30)37-21(38)15-4-2-13(8-17(15)24(34,35)36)3-5-16(23(31,32)33)14-9-18(25)20(27)19(26)10-14/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,37,38)/b5-3+/t12-,16?,40?/m1/s1.

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

N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)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 662.83 g/mol, XLogP of 8.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)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 130236429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).