4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

C25H29F3N4O — CID 158697755

IUPAC4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2cncc(OC3CCC(Cc4ccc(C#N)c(C(F)(F)F)c4)CC3)c2)CC1
InChIInChI=1S/C25H29F3N4O/c1-31-8-10-32(11-9-31)21-14-23(17-30-16-21)33-22-6-3-18(4-7-22)12-19-2-5-20(15-29)24(13-19)25(26,27)28/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3
InChIKeyZPOPWGGRZDDMIH-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.90
Rot. Bonds5

About 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158697755) has the molecular formula C25H29F3N4O and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID158697755
Molecular FormulaC25H29F3N4O
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2cncc(OC3CCC(Cc4ccc(C#N)c(C(F)(F)F)c4)CC3)c2)CC1
InChIInChI=1S/C25H29F3N4O/c1-31-8-10-32(11-9-31)21-14-23(17-30-16-21)33-22-6-3-18(4-7-22)12-19-2-5-20(15-29)24(13-19)25(26,27)28/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3
InChIKeyZPOPWGGRZDDMIH-UHFFFAOYSA-N
XLogP4.90
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[4-[3-(4-Pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile
CID 162645254
3-Fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127024910
2-Fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127024911
4-[2-(3,4-Difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027037
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
CID 127027039
4-[2-(3-Methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027349
4-[2-(2,4-Difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027038
2-[1-[Pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzonitrile
CID 56669191
4-[4-[3-(4-Methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 49863255
5-(2-((cis)-2,6-Dimethylmorpholino)ethoxy)-4-(4-fluorophenyl)picolinonitrile
CID 122539610
5-(3-(2,2-Dimethylmorpholino)propoxy)-4-(4-fluorophenyl)picolinonitrile
CID 122539612
4-(4-Fluorophenyl)-5-((1-(2-(trifluoromethyl)pyridin-4-yl)piperidin-4-yl)oxy)picolinonitrile
CID 122539613

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (CID 158697755) is 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is CN1CCN(c2cncc(OC3CCC(Cc4ccc(C#N)c(C(F)(F)F)c4)CC3)c2)CC1.
What is the InChIKey of 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZPOPWGGRZDDMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O/c1-31-8-10-32(11-9-31)21-14-23(17-30-16-21)33-22-6-3-18(4-7-22)12-19-2-5-20(15-29)24(13-19)25(26,27)28/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3.
What are the key properties of 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 458.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158697755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).