4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile

C28H24ClN5O2 — CID 10368623

IUPAC4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1
InChIInChI=1S/C28H24ClN5O2/c29-23-5-4-6-24(14-23)34-12-11-32(19-28(34)35)18-25-16-31-20-33(25)17-21-9-10-22(15-30)27(13-21)36-26-7-2-1-3-8-26/h1-10,13-14,16,20H,11-12,17-19H2
InChIKeyJAUARQFUHQYXHN-UHFFFAOYSA-N
MW497.99 g/mol
LogP5.10
Rot. Bonds7

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

4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile (PubChem CID 10368623) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile
PubChem CID10368623
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1
InChIInChI=1S/C28H24ClN5O2/c29-23-5-4-6-24(14-23)34-12-11-32(19-28(34)35)18-25-16-31-20-33(25)17-21-9-10-22(15-30)27(13-21)36-26-7-2-1-3-8-26/h1-10,13-14,16,20H,11-12,17-19H2
InChIKeyJAUARQFUHQYXHN-UHFFFAOYSA-N
XLogP5.10
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile (CID 10368623) is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile is N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile?
The InChIKey is JAUARQFUHQYXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c29-23-5-4-6-24(14-23)34-12-11-32(19-28(34)35)18-25-16-31-20-33(25)17-21-9-10-22(15-30)27(13-21)36-26-7-2-1-3-8-26/h1-10,13-14,16,20H,11-12,17-19H2.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile?
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile has a molecular weight of 497.99 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile is sourced from PubChem (CID 10368623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).