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

C50H58Cl2F6N8O2 — CID 158841853

IUPACdichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-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.ClCCl.N#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O.C24H27F3N4O.CH2Cl2/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;25-24(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;2-1-3/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3;1,4,12-13,15-17,21,29H,2-3,5-11H2;1H2
InChIKeyIYIPXEJYQVMBLF-UHFFFAOYSA-N
MW987.96 g/mol
LogP10.89
Rot. Bonds10

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

dichloromethane;4-[[4-[[5-(4-methylpiperazin-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 158841853) has the molecular formula C50H58Cl2F6N8O2 and a molecular weight of 987.96 g/mol. Its IUPAC name is dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Namedichloromethane;4-[[4-[[5-(4-methylpiperazin-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 CID158841853
Molecular FormulaC50H58Cl2F6N8O2
Molecular Weight987.96 g/mol
Exact Mass986.40
IUPAC Namedichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-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.ClCCl.N#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O.C24H27F3N4O.CH2Cl2/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;25-24(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;2-1-3/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3;1,4,12-13,15-17,21,29H,2-3,5-11H2;1H2
InChIKeyIYIPXEJYQVMBLF-UHFFFAOYSA-N
XLogP10.89
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.96
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

2-(Trifluoromethyl)-4-[[4-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridin-3-yl]oxycyclohexyl]amino]benzonitrile
CID 134166943
1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline
CID 159483916
2-Bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
CID 159850480
4-[[4-[(5-Bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 161377776
3-[4-[5-[[4-(Trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]morpholin-2-yl]benzonitrile
CID 175624701
4-[[4-[(5-Piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 158697754
4-[[4-[[5-(4-Methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 158697755
2-(Trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
CID 158697756
bis(3-tert-butylbenzonitrile);tert-butylcyclopropane;N-tert-butyl-N-methylpyridin-3-amine;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-tert-butylpyridin-3-amine;2-chloro-2-methylpropane;3,3-dimethylbut-1-ene;3,3-dimethylbutylbenzene;2,2-dimethylpropane;3-[(2-methylpropan-2-yl)oxy]pyridine
CID 159291435

Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (CID 158841853) is dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-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.ClCCl.N#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IYIPXEJYQVMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O.C24H27F3N4O.CH2Cl2/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;25-24(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;2-1-3/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3;1,4,12-13,15-17,21,29H,2-3,5-11H2;1H2.
What are the key properties of dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
dichloromethane;4-[[4-[[5-(4-methylpiperazin-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 987.96 g/mol, XLogP of 10.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158841853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).