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

C24H19Cl2F2N3 — CID 59261977

IUPAC3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(F)c(F)c3)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H19Cl2F2N3/c25-19-5-3-18(4-6-19)24-15-30(14-17-1-7-21(27)22(28)12-17)9-10-31(24)23-8-2-16(13-29)11-20(23)26/h1-8,11-12,24H,9-10,14-15H2
InChIKeyFODHWDSCFIRXLZ-UHFFFAOYSA-N
MW458.34 g/mol
LogP6.21
Rot. Bonds4

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

3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 59261977) has the molecular formula C24H19Cl2F2N3 and a molecular weight of 458.34 g/mol. Its IUPAC name is 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
PubChem CID59261977
Molecular FormulaC24H19Cl2F2N3
Molecular Weight458.34 g/mol
Exact Mass457.09
IUPAC Name3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(F)c(F)c3)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H19Cl2F2N3/c25-19-5-3-18(4-6-19)24-15-30(14-17-1-7-21(27)22(28)12-17)9-10-31(24)23-8-2-16(13-29)11-20(23)26/h1-8,11-12,24H,9-10,14-15H2
InChIKeyFODHWDSCFIRXLZ-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile (CID 59261977) is 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(F)c(F)c3)CC2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is FODHWDSCFIRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3/c25-19-5-3-18(4-6-19)24-15-30(14-17-1-7-21(27)22(28)12-17)9-10-31(24)23-8-2-16(13-29)11-20(23)26/h1-8,11-12,24H,9-10,14-15H2.
What are the key properties of 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile?
3-chloro-4-[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 3-chloro-4-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59261977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).