N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C52H60F3N9O10 — CID 154684398

IUPACN-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCCCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C52H60F3N9O10/c1-35-44(29-40(31-56-35)58-48(66)36-8-7-9-39(26-36)52(53,54)55)37-28-46(62-15-18-69-19-16-62)50(57-30-37)74-25-24-71-21-20-70-22-23-72-34-41-33-63(61-60-41)14-5-3-2-4-6-17-73-42-10-11-43-38(27-42)32-64(51(43)68)45-12-13-47(65)59-49(45)67/h7-11,26-31,33,45H,2-6,12-25,32,34H2,1H3,(H,58,66)(H,59,65,67)
InChIKeyDXWITPLMAZSRPS-UHFFFAOYSA-N
MW1028.10 g/mol
LogP6.57
Rot. Bonds26

About N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684398) has the molecular formula C52H60F3N9O10 and a molecular weight of 1028.10 g/mol. Its IUPAC name is N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684398
Molecular FormulaC52H60F3N9O10
Molecular Weight1028.10 g/mol
Exact Mass1027.44
IUPAC NameN-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCCCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C52H60F3N9O10/c1-35-44(29-40(31-56-35)58-48(66)36-8-7-9-39(26-36)52(53,54)55)37-28-46(62-15-18-69-19-16-62)50(57-30-37)74-25-24-71-21-20-70-22-23-72-34-41-33-63(61-60-41)14-5-3-2-4-6-17-73-42-10-11-43-38(27-42)32-64(51(43)68)45-12-13-47(65)59-49(45)67/h7-11,26-31,33,45H,2-6,12-25,32,34H2,1H3,(H,58,66)(H,59,65,67)
InChIKeyDXWITPLMAZSRPS-UHFFFAOYSA-N
XLogP6.57
TPSA210.69 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.10
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684398) is N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCCCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DXWITPLMAZSRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60F3N9O10/c1-35-44(29-40(31-56-35)58-48(66)36-8-7-9-39(26-36)52(53,54)55)37-28-46(62-15-18-69-19-16-62)50(57-30-37)74-25-24-71-21-20-70-22-23-72-34-41-33-63(61-60-41)14-5-3-2-4-6-17-73-42-10-11-43-38(27-42)32-64(51(43)68)45-12-13-47(65)59-49(45)67/h7-11,26-31,33,45H,2-6,12-25,32,34H2,1H3,(H,58,66)(H,59,65,67).
What are the key properties of N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1028.10 g/mol, XLogP of 6.57, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[2-[2-[2-[[1-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]heptyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).