4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide

C22H16BrCl3F5NO2 — CID 146784599

IUPAC4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)F
InChIInChI=1S/C22H16BrCl3F5NO2/c23-15-7-11(1-3-13(15)18(33)5-6-20(34)32-10-19(27)28)2-4-14(22(29,30)31)12-8-16(24)21(26)17(25)9-12/h1-4,7-9,14,19H,5-6,10H2,(H,32,34)/b4-2+
InChIKeyRUIOSDWXEXDQTR-DUXPYHPUSA-N
MW607.63 g/mol
LogP8.11
Rot. Bonds9

About 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide

4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide (PubChem CID 146784599) has the molecular formula C22H16BrCl3F5NO2 and a molecular weight of 607.63 g/mol. Its IUPAC name is 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide
PubChem CID146784599
Molecular FormulaC22H16BrCl3F5NO2
Molecular Weight607.63 g/mol
Exact Mass604.94
IUPAC Name4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)F
InChIInChI=1S/C22H16BrCl3F5NO2/c23-15-7-11(1-3-13(15)18(33)5-6-20(34)32-10-19(27)28)2-4-14(22(29,30)31)12-8-16(24)21(26)17(25)9-12/h1-4,7-9,14,19H,5-6,10H2,(H,32,34)/b4-2+
InChIKeyRUIOSDWXEXDQTR-DUXPYHPUSA-N
XLogP8.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-tert-butyl-4-oxobutanamide
CID 152998824
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
CID 148880791
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide
CID 153262905
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
CID 148862213
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2-fluoroethyl)-2-methyl-4-oxobutanamide
CID 159233634
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
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
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
tert-butyl 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxobutanoate
CID 148751489
1-[4-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylurea
CID 147132647
2-bromo-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118567413

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide?
The IUPAC name of 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide (CID 146784599) is 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)F.
What is the InChIKey of 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide?
The InChIKey is RUIOSDWXEXDQTR-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H16BrCl3F5NO2/c23-15-7-11(1-3-13(15)18(33)5-6-20(34)32-10-19(27)28)2-4-14(22(29,30)31)12-8-16(24)21(26)17(25)9-12/h1-4,7-9,14,19H,5-6,10H2,(H,32,34)/b4-2+.
What are the key properties of 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide?
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide has a molecular weight of 607.63 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide is sourced from PubChem (CID 146784599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).