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

C24H18BrCl3F6N2O2 — CID 76903369

IUPAC2-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
SMILESCC(C)=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H18BrCl3F6N2O2/c1-11(2)20(22(38)35-10-23(29,30)31)36-21(37)14-5-3-12(7-16(14)25)4-6-15(24(32,33)34)13-8-17(26)19(28)18(27)9-13/h3-9,15H,10H2,1-2H3,(H,35,38)(H,36,37)/b6-4+
InChIKeyBYFCKOVQXANERB-GQCTYLIASA-N
MW666.67 g/mol
LogP8.47
Rot. Bonds7

About 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

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 (PubChem CID 76903369) has the molecular formula C24H18BrCl3F6N2O2 and a molecular weight of 666.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID76903369
Molecular FormulaC24H18BrCl3F6N2O2
Molecular Weight666.67 g/mol
Exact Mass663.95
IUPAC Name2-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
SMILESCC(C)=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H18BrCl3F6N2O2/c1-11(2)20(22(38)35-10-23(29,30)31)36-21(37)14-5-3-12(7-16(14)25)4-6-15(24(32,33)34)13-8-17(26)19(28)18(27)9-13/h3-9,15H,10H2,1-2H3,(H,35,38)(H,36,37)/b6-4+
InChIKeyBYFCKOVQXANERB-GQCTYLIASA-N
XLogP8.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 58.47
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BYFCKOVQXANERB-GQCTYLIASA-N. The full InChI is InChI=1S/C24H18BrCl3F6N2O2/c1-11(2)20(22(38)35-10-23(29,30)31)36-21(37)14-5-3-12(7-16(14)25)4-6-15(24(32,33)34)13-8-17(26)19(28)18(27)9-13/h3-9,15H,10H2,1-2H3,(H,35,38)(H,36,37)/b6-4+.
What are the key properties of 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?
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 has a molecular weight of 666.67 g/mol, XLogP of 8.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76903369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).