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

C21H14BrCl3F6N2O2 — CID 71499138

IUPAC2-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
SMILESO=C(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C21H14BrCl3F6N2O2/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)/b4-2+
InChIKeyZNUMLJATRXDHJU-DUXPYHPUSA-N
MW626.61 g/mol
LogP7.18
Rot. Bonds7

About 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

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 (PubChem CID 71499138) has the molecular formula C21H14BrCl3F6N2O2 and a molecular weight of 626.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID71499138
Molecular FormulaC21H14BrCl3F6N2O2
Molecular Weight626.61 g/mol
Exact Mass623.92
IUPAC Name2-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
SMILESO=C(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C21H14BrCl3F6N2O2/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)/b4-2+
InChIKeyZNUMLJATRXDHJU-DUXPYHPUSA-N
XLogP7.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,4,5-trichlorophenyl)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-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 71499138) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZNUMLJATRXDHJU-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H14BrCl3F6N2O2/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)/b4-2+.
What are the key properties of 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?
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 has a molecular weight of 626.61 g/mol, XLogP of 7.18, 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-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 71499138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).