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

C24H19Cl2F2N3 — CID 59261757

IUPAC4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CN(Cc3ccc(F)c(F)c3)CCN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H19Cl2F2N3/c25-19-6-8-23(20(26)12-19)31-10-9-30(14-17-3-7-21(27)22(28)11-17)15-24(31)18-4-1-16(13-29)2-5-18/h1-8,11-12,24H,9-10,14-15H2
InChIKeyMCSGJDUWCRVBAH-UHFFFAOYSA-N
MW458.34 g/mol
LogP6.21
Rot. Bonds4

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

4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile (PubChem CID 59261757) has the molecular formula C24H19Cl2F2N3 and a molecular weight of 458.34 g/mol. Its IUPAC name is 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile
PubChem CID59261757
Molecular FormulaC24H19Cl2F2N3
Molecular Weight458.34 g/mol
Exact Mass457.09
IUPAC Name4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CN(Cc3ccc(F)c(F)c3)CCN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H19Cl2F2N3/c25-19-6-8-23(20(26)12-19)31-10-9-30(14-17-3-7-21(27)22(28)11-17)15-24(31)18-4-1-16(13-29)2-5-18/h1-8,11-12,24H,9-10,14-15H2
InChIKeyMCSGJDUWCRVBAH-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 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile?
The IUPAC name of 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile (CID 59261757) is 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile is N#Cc1ccc(C2CN(Cc3ccc(F)c(F)c3)CCN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile?
The InChIKey is MCSGJDUWCRVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3/c25-19-6-8-23(20(26)12-19)31-10-9-30(14-17-3-7-21(27)22(28)11-17)15-24(31)18-4-1-16(13-29)2-5-18/h1-8,11-12,24H,9-10,14-15H2.
What are the key properties of 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile?
4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-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 4-[1-(2,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-2-yl]benzonitrile is sourced from PubChem (CID 59261757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).