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

C24H21BrCl3F3N2O2 — CID 86675139

IUPACN-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C24H21BrCl3F3N2O2/c1-13(34)33-8-6-16(7-9-33)32-23(35)17-4-2-14(10-19(17)25)3-5-18(24(29,30)31)15-11-20(26)22(28)21(27)12-15/h2-5,10-12,16,18H,6-9H2,1H3,(H,32,35)/b5-3+
InChIKeyIVDZVYQRHINNPY-HWKANZROSA-N
MW612.70 g/mol
LogP7.51
Rot. Bonds5

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

N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86675139) has the molecular formula C24H21BrCl3F3N2O2 and a molecular weight of 612.70 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86675139
Molecular FormulaC24H21BrCl3F3N2O2
Molecular Weight612.70 g/mol
Exact Mass609.98
IUPAC NameN-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C24H21BrCl3F3N2O2/c1-13(34)33-8-6-16(7-9-33)32-23(35)17-4-2-14(10-19(17)25)3-5-18(24(29,30)31)15-11-20(26)22(28)21(27)12-15/h2-5,10-12,16,18H,6-9H2,1H3,(H,32,35)/b5-3+
InChIKeyIVDZVYQRHINNPY-HWKANZROSA-N
XLogP7.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-acetylpiperidin-4-yl)-2-bromo-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-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-bromo-N-methylbenzamide
CID 71699787
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-[[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 N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86675139) is N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CC(=O)N1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is IVDZVYQRHINNPY-HWKANZROSA-N. The full InChI is InChI=1S/C24H21BrCl3F3N2O2/c1-13(34)33-8-6-16(7-9-33)32-23(35)17-4-2-14(10-19(17)25)3-5-18(24(29,30)31)15-11-20(26)22(28)21(27)12-15/h2-5,10-12,16,18H,6-9H2,1H3,(H,32,35)/b5-3+.
What are the key properties of N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 612.70 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86675139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).