2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H19BrCl3F3N2O — CID 86675137

IUPAC2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCNCC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H19BrCl3F3N2O/c23-17-9-12(1-3-15(17)21(32)31-14-5-7-30-8-6-14)2-4-16(22(27,28)29)13-10-18(24)20(26)19(25)11-13/h1-4,9-11,14,16,30H,5-8H2,(H,31,32)/b4-2+
InChIKeyGYUYAOYDTZVSGJ-DUXPYHPUSA-N
MW570.66 g/mol
LogP7.25
Rot. Bonds5

About 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86675137) has the molecular formula C22H19BrCl3F3N2O and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86675137
Molecular FormulaC22H19BrCl3F3N2O
Molecular Weight570.66 g/mol
Exact Mass567.97
IUPAC Name2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCNCC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H19BrCl3F3N2O/c23-17-9-12(1-3-15(17)21(32)31-14-5-7-30-8-6-14)2-4-16(22(27,28)29)13-10-18(24)20(26)19(25)11-13/h1-4,9-11,14,16,30H,5-8H2,(H,31,32)/b4-2+
InChIKeyGYUYAOYDTZVSGJ-DUXPYHPUSA-N
XLogP7.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 57.25
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-piperidin-4-yl-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

Related Compounds

N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 10348256
N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 22137584
tert-butyl (3R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 57741650
4-[[3-Bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid
CID 68930149
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid
CID 68930150
N-[3-(3,4-dichlorophenyl)piperidin-4-yl]-4-fluoro-N-methylbenzamide
CID 68930464
N-[(3R*,4R*)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-fluoro-N-methylbenzamide
CID 68930468
(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid
CID 68933792
N-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 68934058
N-[(2,3-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 69131711
N-[(3-bromophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]-3-chloro-2-(trifluoromethyl)benzamide
CID 69184633
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86675137) is 2-bromo-N-piperidin-4-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-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1CCNCC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is GYUYAOYDTZVSGJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H19BrCl3F3N2O/c23-17-9-12(1-3-15(17)21(32)31-14-5-7-30-8-6-14)2-4-16(22(27,28)29)13-10-18(24)20(26)19(25)11-13/h1-4,9-11,14,16,30H,5-8H2,(H,31,32)/b4-2+.
What are the key properties of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 570.66 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86675137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).