2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C21H14Cl4F6N2O2 — CID 123166899

About 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123166899) has the molecular formula C21H14Cl4F6N2O2 and a molecular weight of 582.15 g/mol. Its IUPAC name is 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123166899
• Molecular Formula: C21H14Cl4F6N2O2
• Molecular Weight: 582.15 g/mol
• Exact Mass: 579.97
• IUPAC Name: 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: O=C(CNC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)NCC(F)(F)F
• InChI: InChI=1S/C21H14Cl4F6N2O2/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)
• InChIKey: YHAIMNJROGKOGZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
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 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123166899) is 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(CNC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)NCC(F)(F)F.

What is the InChIKey of 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

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

What are the key properties of 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 582.15 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123166899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).