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

C28H23Cl2N5O2 — CID 10280112

IUPAC2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C28H23Cl2N5O2/c29-22-3-1-5-24(12-22)35-10-9-33(18-28(35)36)17-25-15-32-19-34(25)16-20-7-8-21(14-31)27(11-20)37-26-6-2-4-23(30)13-26/h1-8,11-13,15,19H,9-10,16-18H2
InChIKeyNGKWYAFKLLDUKM-UHFFFAOYSA-N
MW532.43 g/mol
LogP5.75
Rot. Bonds7

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

2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10280112) has the molecular formula C28H23Cl2N5O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10280112
Molecular FormulaC28H23Cl2N5O2
Molecular Weight532.43 g/mol
Exact Mass531.12
IUPAC Name2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C28H23Cl2N5O2/c29-22-3-1-5-24(12-22)35-10-9-33(18-28(35)36)17-25-15-32-19-34(25)16-20-7-8-21(14-31)27(11-20)37-26-6-2-4-23(30)13-26/h1-8,11-13,15,19H,9-10,16-18H2
InChIKeyNGKWYAFKLLDUKM-UHFFFAOYSA-N
XLogP5.75
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10280112) is 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is NGKWYAFKLLDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O2/c29-22-3-1-5-24(12-22)35-10-9-33(18-28(35)36)17-25-15-32-19-34(25)16-20-7-8-21(14-31)27(11-20)37-26-6-2-4-23(30)13-26/h1-8,11-13,15,19H,9-10,16-18H2.
What are the key properties of 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 532.43 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10280112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).