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

C23H21Cl3F3N5O2 — CID 22464361

IUPAC4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1OC(F)(F)F
InChIInChI=1S/C23H19ClF3N5O2.2ClH/c24-18-2-1-3-19(9-18)32-7-6-30(14-22(32)33)13-20-11-29-15-31(20)12-16-4-5-17(10-28)21(8-16)34-23(25,26)27;;/h1-5,8-9,11,15H,6-7,12-14H2;2*1H
InChIKeyOYNIIRGJJJLYMZ-UHFFFAOYSA-N
MW562.81 g/mol
LogP5.05
Rot. Bonds6

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

4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride (PubChem CID 22464361) has the molecular formula C23H21Cl3F3N5O2 and a molecular weight of 562.81 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride
PubChem CID22464361
Molecular FormulaC23H21Cl3F3N5O2
Molecular Weight562.81 g/mol
Exact Mass561.07
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1OC(F)(F)F
InChIInChI=1S/C23H19ClF3N5O2.2ClH/c24-18-2-1-3-19(9-18)32-7-6-30(14-22(32)33)13-20-11-29-15-31(20)12-16-4-5-17(10-28)21(8-16)34-23(25,26)27;;/h1-5,8-9,11,15H,6-7,12-14H2;2*1H
InChIKeyOYNIIRGJJJLYMZ-UHFFFAOYSA-N
XLogP5.05
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.81
LogP ≤ 55.05
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-(trifluoromethoxy)benzonitrile;dihydrochloride?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride (CID 22464361) is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1OC(F)(F)F.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride?
The InChIKey is OYNIIRGJJJLYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2.2ClH/c24-18-2-1-3-19(9-18)32-7-6-30(14-22(32)33)13-20-11-29-15-31(20)12-16-4-5-17(10-28)21(8-16)34-23(25,26)27;;/h1-5,8-9,11,15H,6-7,12-14H2;2*1H.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride?
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride has a molecular weight of 562.81 g/mol, XLogP of 5.05, 6 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-(trifluoromethoxy)benzonitrile;dihydrochloride is sourced from PubChem (CID 22464361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).