4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C27H30ClN7O — CID 174984051

IUPAC4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(C(=O)N3CCNCC3)C2)cc1
InChIInChI=1S/C27H30ClN7O/c28-23-2-1-3-24(14-23)35-13-12-32(19-26(35)27(36)33-10-8-30-9-11-33)18-25-16-31-20-34(25)17-22-6-4-21(15-29)5-7-22/h1-7,14,16,20,26,30H,8-13,17-19H2
InChIKeyVRNNCUYXSJUNOP-UHFFFAOYSA-N
MW504.04 g/mol
LogP2.58
Rot. Bonds6

About 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 174984051) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID174984051
Molecular FormulaC27H30ClN7O
Molecular Weight504.04 g/mol
Exact Mass503.22
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(C(=O)N3CCNCC3)C2)cc1
InChIInChI=1S/C27H30ClN7O/c28-23-2-1-3-24(14-23)35-13-12-32(19-26(35)27(36)33-10-8-30-9-11-33)18-25-16-31-20-34(25)17-22-6-4-21(15-29)5-7-22/h1-7,14,16,20,26,30H,8-13,17-19H2
InChIKeyVRNNCUYXSJUNOP-UHFFFAOYSA-N
XLogP2.58
TPSA80.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647
4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958667
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048984
2-(4-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10143267
4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 70181137
1-(3-chlorophenyl)-4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 118908260
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10280112
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 174984051) is 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(C(=O)N3CCNCC3)C2)cc1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is VRNNCUYXSJUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O/c28-23-2-1-3-24(14-23)35-13-12-32(19-26(35)27(36)33-10-8-30-9-11-33)18-25-16-31-20-34(25)17-22-6-4-21(15-29)5-7-22/h1-7,14,16,20,26,30H,8-13,17-19H2.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 504.04 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-chlorophenyl)-3-(piperazine-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 174984051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).