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

C23H21BrCl3F3N2O — CID 86675142

IUPAC2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCN1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C23H21BrCl3F3N2O/c1-32-8-6-15(7-9-32)31-22(33)16-4-2-13(10-18(16)24)3-5-17(23(28,29)30)14-11-19(25)21(27)20(26)12-14/h2-5,10-12,15,17H,6-9H2,1H3,(H,31,33)/b5-3+
InChIKeyIEQNNPZOJXBLLH-HWKANZROSA-N
MW584.69 g/mol
LogP7.59
Rot. Bonds5

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

2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86675142) has the molecular formula C23H21BrCl3F3N2O and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86675142
Molecular FormulaC23H21BrCl3F3N2O
Molecular Weight584.69 g/mol
Exact Mass581.99
IUPAC Name2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCN1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C23H21BrCl3F3N2O/c1-32-8-6-15(7-9-32)31-22(33)16-4-2-13(10-18(16)24)3-5-17(23(28,29)30)14-11-19(25)21(27)20(26)12-14/h2-5,10-12,15,17H,6-9H2,1H3,(H,31,33)/b5-3+
InChIKeyIEQNNPZOJXBLLH-HWKANZROSA-N
XLogP7.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(1-methylpiperidin-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)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 22137505
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
N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567611
(S)-N-[2-(3,4-Dichlorophenyl)-4-[4-[(2,2,2-trifluoro-acetyl)[2-(2,2,2-trifluoroacetylamino)ethyl]amino]piperidino]-butyl]-N-methylbenzamide
CID 54511194
tert-butyl (3R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylate
CID 57741627
tert-butyl (3R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 57741650
tert-butyl (3R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylate
CID 57741678
4-cyano-N-[3-(3,4-dichlorophenyl)piperidin-4-yl]-2-fluoro-N-methylbenzamide
CID 68870993
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86675142) is 2-bromo-N-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CN1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1.
What is the InChIKey of 2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is IEQNNPZOJXBLLH-HWKANZROSA-N. The full InChI is InChI=1S/C23H21BrCl3F3N2O/c1-32-8-6-15(7-9-32)31-22(33)16-4-2-13(10-18(16)24)3-5-17(23(28,29)30)14-11-19(25)21(27)20(26)12-14/h2-5,10-12,15,17H,6-9H2,1H3,(H,31,33)/b5-3+.
What are the key properties of 2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 584.69 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methylpiperidin-4-yl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86675142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).