2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C21H13BrCl3F7N2O2 — CID 130236782

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

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130236782) has the molecular formula C21H13BrCl3F7N2O2 and a molecular weight of 644.60 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 130236782
• Molecular Formula: C21H13BrCl3F7N2O2
• Molecular Weight: 644.60 g/mol
• Exact Mass: 641.91
• IUPAC Name: 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: O=C(CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
• InChI: InChI=1S/C21H13BrCl3F7N2O2/c22-13-3-9(1-2-11(13)19(36)33-7-17(35)34-8-20(27,28)29)16(26)6-12(21(30,31)32)10-4-14(23)18(25)15(24)5-10/h1-6,12H,7-8H2,(H,33,36)(H,34,35)/b16-6-
• InChIKey: NPADJKMLCZBECT-SOFYXZRVSA-N
• XLogP: 7.47
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	7.47
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-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236782) is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F.

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

The InChIKey is NPADJKMLCZBECT-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H13BrCl3F7N2O2/c22-13-3-9(1-2-11(13)19(36)33-7-17(35)34-8-20(27,28)29)16(26)6-12(21(30,31)32)10-4-14(23)18(25)15(24)5-10/h1-6,12H,7-8H2,(H,33,36)(H,34,35)/b16-6-.

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

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 644.60 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130236782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).