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

C24H20BrCl3F3NO2 — CID 123813737

IUPAC2-bromo-N-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC=C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)C(C)CC
InChIInChI=1S/C24H20BrCl3F3NO2/c1-4-12(2)22(33)13(3)32-23(34)16-7-5-14(9-18(16)25)6-8-17(24(29,30)31)15-10-19(26)21(28)20(27)11-15/h5-12,17H,3-4H2,1-2H3,(H,32,34)
InChIKeyBKYIAJATTXAAOC-UHFFFAOYSA-N
MW597.69 g/mol
LogP8.63
Rot. Bonds8

About 2-bromo-N-(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-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123813737) has the molecular formula C24H20BrCl3F3NO2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-bromo-N-(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 Name2-bromo-N-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID123813737
Molecular FormulaC24H20BrCl3F3NO2
Molecular Weight597.69 g/mol
Exact Mass594.97
IUPAC Name2-bromo-N-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC=C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)C(C)CC
InChIInChI=1S/C24H20BrCl3F3NO2/c1-4-12(2)22(33)13(3)32-23(34)16-7-5-14(9-18(16)25)6-8-17(24(29,30)31)15-10-19(26)21(28)20(27)11-15/h5-12,17H,3-4H2,1-2H3,(H,32,34)
InChIKeyBKYIAJATTXAAOC-UHFFFAOYSA-N
XLogP8.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 71499138
2-bromo-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 75202479
2-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 75202480
2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide
CID 76902803
2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 76902990
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
2-bromo-N-[(E)-4,4,4-trifluoro-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 76903179
2-bromo-N-[(E)-1-cyclopropyl-3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 76903367
2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoyl)prop-2-enyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 76903368
2-bromo-N-[3-methyl-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 76903369
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 77995367
(Z)-2-bromo-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzamide
CID 86675136

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(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-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123813737) is 2-bromo-N-(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-(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-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C=C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)C(C)CC.
What is the InChIKey of 2-bromo-N-(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 BKYIAJATTXAAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl3F3NO2/c1-4-12(2)22(33)13(3)32-23(34)16-7-5-14(9-18(16)25)6-8-17(24(29,30)31)15-10-19(26)21(28)20(27)11-15/h5-12,17H,3-4H2,1-2H3,(H,32,34).
What are the key properties of 2-bromo-N-(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-(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 597.69 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(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 123813737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).