2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H19BrCl3F6NO2 — CID 148620292

About 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 148620292) has the molecular formula C24H19BrCl3F6NO2 and a molecular weight of 653.67 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 148620292
• Molecular Formula: C24H19BrCl3F6NO2
• Molecular Weight: 653.67 g/mol
• Exact Mass: 650.96
• IUPAC Name: 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C[C@H](CC(=O)CCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C24H19BrCl3F6NO2/c1-12(8-15(36)6-7-23(29,30)31)35-22(37)16-4-2-13(9-18(16)25)3-5-17(24(32,33)34)14-10-19(26)21(28)20(27)11-14/h2-5,9-12,17H,6-8H2,1H3,(H,35,37)/b5-3+/t12-,17?/m1/s1
• InChIKey: NGDFNZFLTKITEP-LKRDJMSLSA-N
• XLogP: 9.19
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
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-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 148620292) is 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-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-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C[C@H](CC(=O)CCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is NGDFNZFLTKITEP-LKRDJMSLSA-N. The full InChI is InChI=1S/C24H19BrCl3F6NO2/c1-12(8-15(36)6-7-23(29,30)31)35-22(37)16-4-2-13(9-18(16)25)3-5-17(24(32,33)34)14-10-19(26)21(28)20(27)11-14/h2-5,9-12,17H,6-8H2,1H3,(H,35,37)/b5-3+/t12-,17?/m1/s1.

What are the key properties of 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 653.67 g/mol, XLogP of 9.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 148620292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).