2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide

C23H20BrF7N2O2 — CID 134217774

IUPAC2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
SMILESCc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1F
InChIInChI=1S/C23H20BrF7N2O2/c1-12-7-15(8-13(2)20(12)25)17(23(29,30)31)6-4-14-3-5-16(18(24)9-14)21(35)32-10-19(34)33-11-22(26,27)28/h3-9,17H,10-11H2,1-2H3,(H,32,35)(H,33,34)/b6-4+
InChIKeyGEHCTPHCYVXOCN-GQCTYLIASA-N
MW569.31 g/mol
LogP5.97
Rot. Bonds7

About 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide (PubChem CID 134217774) has the molecular formula C23H20BrF7N2O2 and a molecular weight of 569.31 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
PubChem CID134217774
Molecular FormulaC23H20BrF7N2O2
Molecular Weight569.31 g/mol
Exact Mass568.06
IUPAC Name2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
SMILESCc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1F
InChIInChI=1S/C23H20BrF7N2O2/c1-12-7-15(8-13(2)20(12)25)17(23(29,30)31)6-4-14-3-5-16(18(24)9-14)21(35)32-10-19(34)33-11-22(26,27)28/h3-9,17H,10-11H2,1-2H3,(H,32,35)(H,33,34)/b6-4+
InChIKeyGEHCTPHCYVXOCN-GQCTYLIASA-N
XLogP5.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide (CID 134217774) is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide is Cc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1F.
What is the InChIKey of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
The InChIKey is GEHCTPHCYVXOCN-GQCTYLIASA-N. The full InChI is InChI=1S/C23H20BrF7N2O2/c1-12-7-15(8-13(2)20(12)25)17(23(29,30)31)6-4-14-3-5-16(18(24)9-14)21(35)32-10-19(34)33-11-22(26,27)28/h3-9,17H,10-11H2,1-2H3,(H,32,35)(H,33,34)/b6-4+.
What are the key properties of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide has a molecular weight of 569.31 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide is sourced from PubChem (CID 134217774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).