5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile

C44H45F3N8O6 — CID 162438554

IUPAC5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(OC2CCC(N3Cc4cc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C44H45F3N8O6/c45-44(46,47)36-21-32(23-49-37(36)22-48)61-31-5-1-28(2-6-31)54-25-27-19-29(3-7-33(27)41(54)58)53-17-15-51(16-18-53)24-26-11-13-52(14-12-26)30-4-8-34-35(20-30)43(60)55(42(34)59)38-9-10-39(56)50-40(38)57/h3-4,7-8,19-21,23,26,28,31,38H,1-2,5-6,9-18,24-25H2,(H,50,56,57)
InChIKeyQHMBAYOBZJAYQC-UHFFFAOYSA-N
MW838.89 g/mol
LogP4.76
Rot. Bonds8

About 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162438554) has the molecular formula C44H45F3N8O6 and a molecular weight of 838.89 g/mol. Its IUPAC name is 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID162438554
Molecular FormulaC44H45F3N8O6
Molecular Weight838.89 g/mol
Exact Mass838.34
IUPAC Name5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(OC2CCC(N3Cc4cc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C44H45F3N8O6/c45-44(46,47)36-21-32(23-49-37(36)22-48)61-31-5-1-28(2-6-31)54-25-27-19-29(3-7-33(27)41(54)58)53-17-15-51(16-18-53)24-26-11-13-52(14-12-26)30-4-8-34-35(20-30)43(60)55(42(34)59)38-9-10-39(56)50-40(38)57/h3-4,7-8,19-21,23,26,28,31,38H,1-2,5-6,9-18,24-25H2,(H,50,56,57)
InChIKeyQHMBAYOBZJAYQC-UHFFFAOYSA-N
XLogP4.76
TPSA159.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.89
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162438554) is 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(OC2CCC(N3Cc4cc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is QHMBAYOBZJAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3N8O6/c45-44(46,47)36-21-32(23-49-37(36)22-48)61-31-5-1-28(2-6-31)54-25-27-19-29(3-7-33(27)41(54)58)53-17-15-51(16-18-53)24-26-11-13-52(14-12-26)30-4-8-34-35(20-30)43(60)55(42(34)59)38-9-10-39(56)50-40(38)57/h3-4,7-8,19-21,23,26,28,31,38H,1-2,5-6,9-18,24-25H2,(H,50,56,57).
What are the key properties of 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 838.89 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162438554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).