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

C25H22ClF2N3 — CID 59261629

IUPAC3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C2CN(Cc3ccc(F)c(F)c3)CCN2c2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C25H22ClF2N3/c1-17-2-6-20(7-3-17)25-16-30(15-19-4-8-22(27)23(28)13-19)10-11-31(25)24-9-5-18(14-29)12-21(24)26/h2-9,12-13,25H,10-11,15-16H2,1H3
InChIKeyKLYSCEJCGCHRTA-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.86
Rot. Bonds4

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

3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile (PubChem CID 59261629) has the molecular formula C25H22ClF2N3 and a molecular weight of 437.92 g/mol. Its IUPAC name is 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile
PubChem CID59261629
Molecular FormulaC25H22ClF2N3
Molecular Weight437.92 g/mol
Exact Mass437.15
IUPAC Name3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C2CN(Cc3ccc(F)c(F)c3)CCN2c2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C25H22ClF2N3/c1-17-2-6-20(7-3-17)25-16-30(15-19-4-8-22(27)23(28)13-19)10-11-31(25)24-9-5-18(14-29)12-21(24)26/h2-9,12-13,25H,10-11,15-16H2,1H3
InChIKeyKLYSCEJCGCHRTA-UHFFFAOYSA-N
XLogP5.86
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile (CID 59261629) is 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile is Cc1ccc(C2CN(Cc3ccc(F)c(F)c3)CCN2c2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is KLYSCEJCGCHRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3/c1-17-2-6-20(7-3-17)25-16-30(15-19-4-8-22(27)23(28)13-19)10-11-31(25)24-9-5-18(14-29)12-21(24)26/h2-9,12-13,25H,10-11,15-16H2,1H3.
What are the key properties of 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 437.92 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[(3,4-difluorophenyl)methyl]-2-(4-methylphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59261629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).