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

C23H13BrCl3F9N2O2 — CID 76903179

IUPAC2-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
SMILESO=C(NCC(F)(F)F)/C(=C\C(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H13BrCl3F9N2O2/c24-14-5-10(2-4-13(23(34,35)36)11-6-15(25)18(27)16(26)7-11)1-3-12(14)19(39)38-17(8-21(28,29)30)20(40)37-9-22(31,32)33/h1-8,13H,9H2,(H,37,40)(H,38,39)/b4-2+,17-8+
InChIKeyNQXPRKZEQLSWPP-RJMXLKIRSA-N
MW706.61 g/mol
LogP8.62
Rot. Bonds7

About 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

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 (PubChem CID 76903179) has the molecular formula C23H13BrCl3F9N2O2 and a molecular weight of 706.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID76903179
Molecular FormulaC23H13BrCl3F9N2O2
Molecular Weight706.61 g/mol
Exact Mass703.91
IUPAC Name2-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
SMILESO=C(NCC(F)(F)F)/C(=C\C(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H13BrCl3F9N2O2/c24-14-5-10(2-4-13(23(34,35)36)11-6-15(25)18(27)16(26)7-11)1-3-12(14)19(39)38-17(8-21(28,29)30)20(40)37-9-22(31,32)33/h1-8,13H,9H2,(H,37,40)(H,38,39)/b4-2+,17-8+
InChIKeyNQXPRKZEQLSWPP-RJMXLKIRSA-N
XLogP8.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.61
LogP ≤ 58.62
H-Bond Donors ≤ 52
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
(E)-2-bromo-4-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-en-1-yl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)benzamide
CID 71499139
2-iodo-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 75202476
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-N-[(2R)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 75202499
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-methyl-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 76902987
2-chloro-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 76902988
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-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76903177
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC(F)(F)F)/C(=C\C(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-[(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?
The InChIKey is NQXPRKZEQLSWPP-RJMXLKIRSA-N. The full InChI is InChI=1S/C23H13BrCl3F9N2O2/c24-14-5-10(2-4-13(23(34,35)36)11-6-15(25)18(27)16(26)7-11)1-3-12(14)19(39)38-17(8-21(28,29)30)20(40)37-9-22(31,32)33/h1-8,13H,9H2,(H,37,40)(H,38,39)/b4-2+,17-8+.
What are the key properties of 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?
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 has a molecular weight of 706.61 g/mol, XLogP of 8.62, 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)-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 is sourced from PubChem (CID 76903179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).