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

C25H21Cl3F9NO2S — CID 130236455

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

4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236455) has the molecular formula C25H21Cl3F9NO2S and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130236455
• Molecular Formula: C25H21Cl3F9NO2S
• Molecular Weight: 676.86 g/mol
• Exact Mass: 675.02
• IUPAC Name: 4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: CCO/C(=C/C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc(C(=O)N[C@H](C)CSCC(F)(F)F)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H21Cl3F9NO2S/c1-3-40-20(9-16(24(32,33)34)14-7-18(26)21(28)19(27)8-14)13-4-5-15(17(6-13)25(35,36)37)22(39)38-12(2)10-41-11-23(29,30)31/h4-9,12,16H,3,10-11H2,1-2H3,(H,38,39)/b20-9+/t12-,16?/m1/s1
• InChIKey: DAZCMQGBGOYNGX-OPBNVMERSA-N
• XLogP: 9.80
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236455) is 4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide is CCO/C(=C/C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc(C(=O)N[C@H](C)CSCC(F)(F)F)c(C(F)(F)F)c1.

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

The InChIKey is DAZCMQGBGOYNGX-OPBNVMERSA-N. The full InChI is InChI=1S/C25H21Cl3F9NO2S/c1-3-40-20(9-16(24(32,33)34)14-7-18(26)21(28)19(27)8-14)13-4-5-15(17(6-13)25(35,36)37)22(39)38-12(2)10-41-11-23(29,30)31/h4-9,12,16H,3,10-11H2,1-2H3,(H,38,39)/b20-9+/t12-,16?/m1/s1.

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

4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 676.86 g/mol, XLogP of 9.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-ethoxy-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).