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

C24H27F3N4O — CID 158697754

IUPAC4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)23-12-18(1-4-19(23)14-28)11-17-2-5-21(6-3-17)32-22-13-20(15-30-16-22)31-9-7-29-8-10-31/h1,4,12-13,15-17,21,29H,2-3,5-11H2
InChIKeyXDMRDMKCNPEKGF-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.56
Rot. Bonds5

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

4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158697754) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID158697754
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)23-12-18(1-4-19(23)14-28)11-17-2-5-21(6-3-17)32-22-13-20(15-30-16-22)31-9-7-29-8-10-31/h1,4,12-13,15-17,21,29H,2-3,5-11H2
InChIKeyXDMRDMKCNPEKGF-UHFFFAOYSA-N
XLogP4.56
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]benzonitrile
CID 20744801
4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
CID 127027348
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-yl)pyridin-3-amine
CID 23646954
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-(4-Methylphenyl)-5-(piperidin-3-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127026686
4-[2-(4-Fluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027036
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-(4-Ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127027685
4-[5-(Piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile
CID 127028003

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (CID 158697754) is 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XDMRDMKCNPEKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-24(26,27)23-12-18(1-4-19(23)14-28)11-17-2-5-21(6-3-17)32-22-13-20(15-30-16-22)31-9-7-29-8-10-31/h1,4,12-13,15-17,21,29H,2-3,5-11H2.
What are the key properties of 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 444.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158697754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).