2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H16BrCl3F6N2O2 — CID 76903178

About 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 76903178) has the molecular formula C23H16BrCl3F6N2O2 and a molecular weight of 652.64 g/mol. Its IUPAC name is 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 76903178
• Molecular Formula: C23H16BrCl3F6N2O2
• Molecular Weight: 652.64 g/mol
• Exact Mass: 649.94
• IUPAC Name: 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C/C=C(/NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H16BrCl3F6N2O2/c1-2-18(21(37)34-10-22(28,29)30)35-20(36)13-5-3-11(7-15(13)24)4-6-14(23(31,32)33)12-8-16(25)19(27)17(26)9-12/h2-9,14H,10H2,1H3,(H,34,37)(H,35,36)/b6-4+,18-2+
• InChIKey: LAVGMZXHVVIJSA-PEHGQLRUSA-N
• XLogP: 8.08
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 76903178) is 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

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

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

The InChIKey is LAVGMZXHVVIJSA-PEHGQLRUSA-N. The full InChI is InChI=1S/C23H16BrCl3F6N2O2/c1-2-18(21(37)34-10-22(28,29)30)35-20(36)13-5-3-11(7-15(13)24)4-6-14(23(31,32)33)12-8-16(25)19(27)17(26)9-12/h2-9,14H,10H2,1H3,(H,34,37)(H,35,36)/b6-4+,18-2+.

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

2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 652.64 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(E)-1-oxo-1-(2,2,2-trifluoroethylamino)but-2-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 76903178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).