4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C26H28ClN5O — CID 10504242

IUPAC4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1
InChIKeyNUJGHNLMPMXIMK-DEOSSOPVSA-N
MW462.00 g/mol
LogP4.86
Rot. Bonds8

About 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10504242) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10504242
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1
InChIKeyNUJGHNLMPMXIMK-DEOSSOPVSA-N
XLogP4.86
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10504242) is 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is NUJGHNLMPMXIMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 462.00 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).