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

C23H18Cl3F8NO3S — CID 130236604

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

4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236604) has the molecular formula C23H18Cl3F8NO3S and a molecular weight of 646.81 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130236604
• Molecular Formula: C23H18Cl3F8NO3S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 644.99
• IUPAC Name: 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H18Cl3F8NO3S/c1-11(9-39(37,38)10-22(29,30)31)35-21(36)15-5-3-12(6-16(15)23(32,33)34)2-4-14(20(27)28)13-7-17(24)19(26)18(25)8-13/h2-8,11,14,20H,9-10H2,1H3,(H,35,36)/b4-2+/t11-,14?/m1/s1
• InChIKey: TZHYBEKJZIARGM-PHNRKPAJSA-N
• XLogP: 7.82
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	7.82
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 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236604) is 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

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

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

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

The InChIKey is TZHYBEKJZIARGM-PHNRKPAJSA-N. The full InChI is InChI=1S/C23H18Cl3F8NO3S/c1-11(9-39(37,38)10-22(29,30)31)35-21(36)15-5-3-12(6-16(15)23(32,33)34)2-4-14(20(27)28)13-7-17(24)19(26)18(25)8-13/h2-8,11,14,20H,9-10H2,1H3,(H,35,36)/b4-2+/t11-,14?/m1/s1.

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

4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 646.81 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).