5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile

C24H19Cl2F2N3 — CID 59261837

IUPAC5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H19Cl2F2N3/c25-19-4-2-17(3-5-19)24-15-30(14-16-1-7-21(27)22(28)11-16)9-10-31(24)23-8-6-20(26)12-18(23)13-29/h1-8,11-12,24H,9-10,14-15H2
InChIKeyVMIJSMLEIJIROF-UHFFFAOYSA-N
MW458.34 g/mol
LogP6.21
Rot. Bonds4

About 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile

5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 59261837) has the molecular formula C24H19Cl2F2N3 and a molecular weight of 458.34 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
PubChem CID59261837
Molecular FormulaC24H19Cl2F2N3
Molecular Weight458.34 g/mol
Exact Mass457.09
IUPAC Name5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H19Cl2F2N3/c25-19-4-2-17(3-5-19)24-15-30(14-16-1-7-21(27)22(28)11-16)9-10-31(24)23-8-6-20(26)12-18(23)13-29/h1-8,11-12,24H,9-10,14-15H2
InChIKeyVMIJSMLEIJIROF-UHFFFAOYSA-N
XLogP6.21
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
CID 59261436
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 143237586
1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl]piperazine
CID 143237964
5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123760799
4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 59261800
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
1-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)piperazine
CID 149167124
4-[(3-chloro-5-methylphenyl)methyl]-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine
CID 11705679
5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile
CID 59262016
2-(4-chlorophenyl)-4-[[2-[(4-chlorophenyl)methyl]phenyl]methyl]-1-(2,4-dichlorophenyl)piperazine
CID 89446711
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 11649027

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile (CID 59261837) is 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile is N#Cc1cc(Cl)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is VMIJSMLEIJIROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3/c25-19-4-2-17(3-5-19)24-15-30(14-16-1-7-21(27)22(28)11-16)9-10-31(24)23-8-6-20(26)12-18(23)13-29/h1-8,11-12,24H,9-10,14-15H2.
What are the key properties of 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 458.34 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59261837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).