4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C24H19Cl2F3N4 — CID 2767478

IUPAC4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCN1CCN(c2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1
InChIInChI=1S/C24H19Cl2F3N4/c1-32-7-9-33(10-8-32)23-20(14-30)19(18-6-5-17(25)12-21(18)26)13-22(31-23)15-3-2-4-16(11-15)24(27,28)29/h2-6,11-13H,7-10H2,1H3
InChIKeyXBTFUJSCSCUYHW-UHFFFAOYSA-N
MW491.34 g/mol
LogP6.36
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 2767478) has the molecular formula C24H19Cl2F3N4 and a molecular weight of 491.34 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID2767478
Molecular FormulaC24H19Cl2F3N4
Molecular Weight491.34 g/mol
Exact Mass490.09
IUPAC Name4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCN1CCN(c2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1
InChIInChI=1S/C24H19Cl2F3N4/c1-32-7-9-33(10-8-32)23-20(14-30)19(18-6-5-17(25)12-21(18)26)13-22(31-23)15-3-2-4-16(11-15)24(27,28)29/h2-6,11-13H,7-10H2,1H3
InChIKeyXBTFUJSCSCUYHW-UHFFFAOYSA-N
XLogP6.36
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 2767478) is 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is CN1CCN(c2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is XBTFUJSCSCUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N4/c1-32-7-9-33(10-8-32)23-20(14-30)19(18-6-5-17(25)12-21(18)26)13-22(31-23)15-3-2-4-16(11-15)24(27,28)29/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 491.34 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 2767478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).