N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide

C21H14Cl4F6N2O2 — CID 89306282

About N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 89306282) has the molecular formula C21H14Cl4F6N2O2 and a molecular weight of 582.15 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide
• PubChem CID: 89306282
• Molecular Formula: C21H14Cl4F6N2O2
• Molecular Weight: 582.15 g/mol
• Exact Mass: 579.97
• IUPAC Name: N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide
• SMILES: O=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H14Cl4F6N2O2/c22-14-5-10(1-3-11(14)8-32-18(34)19(35)33-9-20(26,27)28)2-4-13(21(29,30)31)12-6-15(23)17(25)16(24)7-12/h1-7,13H,8-9H2,(H,32,34)(H,33,35)/b4-2+
• InChIKey: FWGYVAHJKHTJAD-DUXPYHPUSA-N
• XLogP: 6.95
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

The IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide (CID 89306282) is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide.

What is the SMILES notation for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

The canonical SMILES for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide is O=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NCC(F)(F)F.

What is the InChIKey of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

The InChIKey is FWGYVAHJKHTJAD-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H14Cl4F6N2O2/c22-14-5-10(1-3-11(14)8-32-18(34)19(35)33-9-20(26,27)28)2-4-13(21(29,30)31)12-6-15(23)17(25)16(24)7-12/h1-7,13H,8-9H2,(H,32,34)(H,33,35)/b4-2+.

What are the key properties of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide?

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 582.15 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 89306282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).