2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C27H24BrCl3F3NO2 — CID 123233598

About 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123233598) has the molecular formula C27H24BrCl3F3NO2 and a molecular weight of 637.75 g/mol. Its IUPAC name is 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123233598
• Molecular Formula: C27H24BrCl3F3NO2
• Molecular Weight: 637.75 g/mol
• Exact Mass: 635.00
• IUPAC Name: 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CCC(C)C(=O)C(=CC1CC1)NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C27H24BrCl3F3NO2/c1-3-14(2)25(36)23(11-16-4-5-16)35-26(37)18-8-6-15(10-20(18)28)7-9-19(27(32,33)34)17-12-21(29)24(31)22(30)13-17/h6-14,16,19H,3-5H2,1-2H3,(H,35,37)
• InChIKey: LQCYHAWBSHITQK-UHFFFAOYSA-N
• XLogP: 9.41
• 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	637.75
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
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-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123233598) is 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

The canonical SMILES for 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCC(C)C(=O)C(=CC1CC1)NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

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

The InChIKey is LQCYHAWBSHITQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrCl3F3NO2/c1-3-14(2)25(36)23(11-16-4-5-16)35-26(37)18-8-6-15(10-20(18)28)7-9-19(27(32,33)34)17-12-21(29)24(31)22(30)13-17/h6-14,16,19H,3-5H2,1-2H3,(H,35,37).

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

2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 637.75 g/mol, XLogP of 9.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123233598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).