4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide

C23H20Cl3F6NO2S — CID 130236421

IUPAC4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide
SMILESCC(F)(F)C(/C=C/c1ccc(C(=O)NCCS(=O)CCF)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl3F6NO2S/c1-22(28,29)16(14-11-18(24)20(26)19(25)12-14)5-3-13-2-4-15(17(10-13)23(30,31)32)21(34)33-7-9-36(35)8-6-27/h2-5,10-12,16H,6-9H2,1H3,(H,33,34)/b5-3+
InChIKeyNAJXTKHNJMFNRB-HWKANZROSA-N
MW594.83 g/mol
LogP7.57
Rot. Bonds10

About 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide

4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 130236421) has the molecular formula C23H20Cl3F6NO2S and a molecular weight of 594.83 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide
PubChem CID130236421
Molecular FormulaC23H20Cl3F6NO2S
Molecular Weight594.83 g/mol
Exact Mass593.02
IUPAC Name4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide
SMILESCC(F)(F)C(/C=C/c1ccc(C(=O)NCCS(=O)CCF)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl3F6NO2S/c1-22(28,29)16(14-11-18(24)20(26)19(25)12-14)5-3-13-2-4-15(17(10-13)23(30,31)32)21(34)33-7-9-36(35)8-6-27/h2-5,10-12,16H,6-9H2,1H3,(H,33,34)/b5-3+
InChIKeyNAJXTKHNJMFNRB-HWKANZROSA-N
XLogP7.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide (CID 130236421) is 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide is CC(F)(F)C(/C=C/c1ccc(C(=O)NCCS(=O)CCF)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is NAJXTKHNJMFNRB-HWKANZROSA-N. The full InChI is InChI=1S/C23H20Cl3F6NO2S/c1-22(28,29)16(14-11-18(24)20(26)19(25)12-14)5-3-13-2-4-15(17(10-13)23(30,31)32)21(34)33-7-9-36(35)8-6-27/h2-5,10-12,16H,6-9H2,1H3,(H,33,34)/b5-3+.
What are the key properties of 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide?
4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 594.83 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[2-(2-fluoroethylsulfinyl)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).