2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione

C23H16F3N5O6 — CID 146666950

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H16F3N5O6/c24-23(25,26)37-14-6-4-13(5-7-14)30-10-12(28-29-30)11-36-17-3-1-2-15-19(17)22(35)31(21(15)34)16-8-9-18(32)27-20(16)33/h1-7,10,16H,8-9,11H2,(H,27,32,33)
InChIKeyUYFPYKHIUPNTAJ-UHFFFAOYSA-N
MW515.40 g/mol
LogP2.15
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione (PubChem CID 146666950) has the molecular formula C23H16F3N5O6 and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione
PubChem CID146666950
Molecular FormulaC23H16F3N5O6
Molecular Weight515.40 g/mol
Exact Mass515.11
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H16F3N5O6/c24-23(25,26)37-14-6-4-13(5-7-14)30-10-12(28-29-30)11-36-17-3-1-2-15-19(17)22(35)31(21(15)34)16-8-9-18(32)27-20(16)33/h1-7,10,16H,8-9,11H2,(H,27,32,33)
InChIKeyUYFPYKHIUPNTAJ-UHFFFAOYSA-N
XLogP2.15
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione (CID 146666950) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
The InChIKey is UYFPYKHIUPNTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O6/c24-23(25,26)37-14-6-4-13(5-7-14)30-10-12(28-29-30)11-36-17-3-1-2-15-19(17)22(35)31(21(15)34)16-8-9-18(32)27-20(16)33/h1-7,10,16H,8-9,11H2,(H,27,32,33).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione has a molecular weight of 515.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 146666950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).