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

C25H20BrCl3F6N2O2 — CID 86675140

IUPAC2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C25H20BrCl3F6N2O2/c26-18-9-13(2-4-17(25(33,34)35)14-10-19(27)22(29)20(28)11-14)1-3-16(18)23(39)36-15-5-7-37(8-6-15)21(38)12-24(30,31)32/h1-4,9-11,15,17H,5-8,12H2,(H,36,39)/b4-2+
InChIKeyDPJRLRWWZCROAL-DUXPYHPUSA-N
MW680.70 g/mol
LogP8.44
Rot. Bonds6

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

2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86675140) has the molecular formula C25H20BrCl3F6N2O2 and a molecular weight of 680.70 g/mol. Its IUPAC name is 2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86675140
Molecular FormulaC25H20BrCl3F6N2O2
Molecular Weight680.70 g/mol
Exact Mass677.97
IUPAC Name2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C25H20BrCl3F6N2O2/c26-18-9-13(2-4-17(25(33,34)35)14-10-19(27)22(29)20(28)11-14)1-3-16(18)23(39)36-15-5-7-37(8-6-15)21(38)12-24(30,31)32/h1-4,9-11,15,17H,5-8,12H2,(H,36,39)/b4-2+
InChIKeyDPJRLRWWZCROAL-DUXPYHPUSA-N
XLogP8.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 58.44
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-(3,3,3-trifluoropropanoyl)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)-[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-(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
4-[[3-Bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid
CID 68930952
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid
CID 68930953
(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid
CID 68933792

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3,3,3-trifluoropropanoyl)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-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86675140) is 2-bromo-N-[1-(3,3,3-trifluoropropanoyl)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-[1-(3,3,3-trifluoropropanoyl)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-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is DPJRLRWWZCROAL-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H20BrCl3F6N2O2/c26-18-9-13(2-4-17(25(33,34)35)14-10-19(27)22(29)20(28)11-14)1-3-16(18)23(39)36-15-5-7-37(8-6-15)21(38)12-24(30,31)32/h1-4,9-11,15,17H,5-8,12H2,(H,36,39)/b4-2+.
What are the key properties of 2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 680.70 g/mol, XLogP of 8.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86675140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).