2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C22H17BrF8N2O3 — CID 90226581

IUPAC2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCOc1c(F)cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc1F
InChIInChI=1S/C22H17BrF8N2O3/c1-36-19-16(24)7-12(8-17(19)25)14(22(29,30)31)5-3-11-2-4-13(15(23)6-11)20(35)32-9-18(34)33-10-21(26,27)28/h2-8,14H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+
InChIKeyBQUSHEJCQVTQDW-HWKANZROSA-N
MW589.28 g/mol
LogP5.50
Rot. Bonds8

About 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 90226581) has the molecular formula C22H17BrF8N2O3 and a molecular weight of 589.28 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID90226581
Molecular FormulaC22H17BrF8N2O3
Molecular Weight589.28 g/mol
Exact Mass588.03
IUPAC Name2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCOc1c(F)cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc1F
InChIInChI=1S/C22H17BrF8N2O3/c1-36-19-16(24)7-12(8-17(19)25)14(22(29,30)31)5-3-11-2-4-13(15(23)6-11)20(35)32-9-18(34)33-10-21(26,27)28/h2-8,14H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+
InChIKeyBQUSHEJCQVTQDW-HWKANZROSA-N
XLogP5.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.28
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide with MolForge

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Related Compounds

2-fluoro-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 130207369
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123166899
2-bromo-N-[2-oxo-2-(prop-2-enylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 89309775
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 123903432
2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 144653315
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 162570745
4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dichlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 134217645
2-ethenyl-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 90226711
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
CID 134222022
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
2-bromo-N-[2-(3,3,3-trifluoropropanoylamino)propyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227297
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 90226581) is 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is COc1c(F)cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc1F.
What is the InChIKey of 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is BQUSHEJCQVTQDW-HWKANZROSA-N. The full InChI is InChI=1S/C22H17BrF8N2O3/c1-36-19-16(24)7-12(8-17(19)25)14(22(29,30)31)5-3-11-2-4-13(15(23)6-11)20(35)32-9-18(34)33-10-21(26,27)28/h2-8,14H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+.
What are the key properties of 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 589.28 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 90226581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).