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

C24H20BrCl3F6N2O — CID 86675141

IUPAC2-bromo-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C24H20BrCl3F6N2O/c25-18-9-13(2-4-17(24(32,33)34)14-10-19(26)21(28)20(27)11-14)1-3-16(18)22(37)35-15-5-7-36(8-6-15)12-23(29,30)31/h1-4,9-11,15,17H,5-8,12H2,(H,35,37)/b4-2+
InChIKeyPMCHWYOCFWDMJO-DUXPYHPUSA-N
MW652.69 g/mol
LogP8.53
Rot. Bonds6

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

2-bromo-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86675141) has the molecular formula C24H20BrCl3F6N2O and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86675141
Molecular FormulaC24H20BrCl3F6N2O
Molecular Weight652.69 g/mol
Exact Mass649.97
IUPAC Name2-bromo-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C24H20BrCl3F6N2O/c25-18-9-13(2-4-17(24(32,33)34)14-10-19(26)21(28)20(27)11-14)1-3-16(18)22(37)35-15-5-7-36(8-6-15)12-23(29,30)31/h1-4,9-11,15,17H,5-8,12H2,(H,35,37)/b4-2+
InChIKeyPMCHWYOCFWDMJO-DUXPYHPUSA-N
XLogP8.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 44536888
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-piperidin-1-ylbutyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567597
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
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86675141) is 2-bromo-N-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1CCN(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-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is PMCHWYOCFWDMJO-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H20BrCl3F6N2O/c25-18-9-13(2-4-17(24(32,33)34)14-10-19(26)21(28)20(27)11-14)1-3-16(18)22(37)35-15-5-7-36(8-6-15)12-23(29,30)31/h1-4,9-11,15,17H,5-8,12H2,(H,35,37)/b4-2+.
What are the key properties of 2-bromo-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 652.69 g/mol, XLogP of 8.53, 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-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86675141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).