4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile

C23H22ClN5O — CID 57157949

IUPAC4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile
SMILESN#Cc1ccc(CCC(c2ncc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIInChI=1S/C23H22ClN5O/c24-19-2-1-3-20(14-19)29-13-12-28(16-22(29)30)21(23-26-10-11-27-23)9-8-17-4-6-18(15-25)7-5-17/h1-7,10-11,14,21H,8-9,12-13,16H2,(H,26,27)
InChIKeyHMHQNGKLFBQBNF-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.96
Rot. Bonds6

About 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile

4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile (PubChem CID 57157949) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile
PubChem CID57157949
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile
SMILESN#Cc1ccc(CCC(c2ncc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIInChI=1S/C23H22ClN5O/c24-19-2-1-3-20(14-19)29-13-12-28(16-22(29)30)21(23-26-10-11-27-23)9-8-17-4-6-18(15-25)7-5-17/h1-7,10-11,14,21H,8-9,12-13,16H2,(H,26,27)
InChIKeyHMHQNGKLFBQBNF-UHFFFAOYSA-N
XLogP3.96
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile (CID 57157949) is 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile is N#Cc1ccc(CCC(c2ncc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile?
The InChIKey is HMHQNGKLFBQBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-19-2-1-3-20(14-19)29-13-12-28(16-22(29)30)21(23-26-10-11-27-23)9-8-17-4-6-18(15-25)7-5-17/h1-7,10-11,14,21H,8-9,12-13,16H2,(H,26,27).
What are the key properties of 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile?
4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile has a molecular weight of 419.92 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-2-yl)propyl]benzonitrile is sourced from PubChem (CID 57157949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).