3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C24H22BrCl2N3O — CID 5174018

IUPAC3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)N1CCC(c2nccn2Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C24H22BrCl2N3O/c25-21-4-2-1-3-17(21)5-8-23(31)29-12-9-18(10-13-29)24-28-11-14-30(24)16-19-15-20(26)6-7-22(19)27/h1-8,11,14-15,18H,9-10,12-13,16H2
InChIKeyMVTACDAGTNYQQT-UHFFFAOYSA-N
MW519.27 g/mol
LogP6.42
Rot. Bonds5

About 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 5174018) has the molecular formula C24H22BrCl2N3O and a molecular weight of 519.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID5174018
Molecular FormulaC24H22BrCl2N3O
Molecular Weight519.27 g/mol
Exact Mass517.03
IUPAC Name3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)N1CCC(c2nccn2Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C24H22BrCl2N3O/c25-21-4-2-1-3-17(21)5-8-23(31)29-12-9-18(10-13-29)24-28-11-14-30(24)16-19-15-20(26)6-7-22(19)27/h1-8,11,14-15,18H,9-10,12-13,16H2
InChIKeyMVTACDAGTNYQQT-UHFFFAOYSA-N
XLogP6.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.27
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 5173775
3-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 5174025
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3770108
3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3669028
2-(2,4-dichlorophenoxy)-1-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 3867445
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3252028
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3252029
3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3871927
3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3812562
(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 173202910
(3,6-dichloro-2-pyridinyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3586149
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 102602758

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 5174018) is 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccccc1Br)N1CCC(c2nccn2Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MVTACDAGTNYQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N3O/c25-21-4-2-1-3-17(21)5-8-23(31)29-12-9-18(10-13-29)24-28-11-14-30(24)16-19-15-20(26)6-7-22(19)27/h1-8,11,14-15,18H,9-10,12-13,16H2.
What are the key properties of 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 519.27 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 5174018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).