3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione

C21H18F3N4O6+ — CID 53295619

IUPAC3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H17F3N4O6/c1-32-14-6-4-13(5-7-14)28-17(20(31)34-26-28)11-25-16-10-18(29)27(19(16)30)12-2-8-15(9-3-12)33-21(22,23)24/h2-9,16,25H,10-11H2,1H3/p+1
InChIKeyIERKPLKBLATYDO-UHFFFAOYSA-O
MW479.39 g/mol
LogP1.57
Rot. Bonds7

About 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione

3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (PubChem CID 53295619) has the molecular formula C21H18F3N4O6+ and a molecular weight of 479.39 g/mol. Its IUPAC name is 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
PubChem CID53295619
Molecular FormulaC21H18F3N4O6+
Molecular Weight479.39 g/mol
Exact Mass479.12
IUPAC Name3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H17F3N4O6/c1-32-14-6-4-13(5-7-14)28-17(20(31)34-26-28)11-25-16-10-18(29)27(19(16)30)12-2-8-15(9-3-12)33-21(22,23)24/h2-9,16,25H,10-11H2,1H3/p+1
InChIKeyIERKPLKBLATYDO-UHFFFAOYSA-O
XLogP1.57
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (CID 53295619) is 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is COc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The InChIKey is IERKPLKBLATYDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17F3N4O6/c1-32-14-6-4-13(5-7-14)28-17(20(31)34-26-28)11-25-16-10-18(29)27(19(16)30)12-2-8-15(9-3-12)33-21(22,23)24/h2-9,16,25H,10-11H2,1H3/p+1.
What are the key properties of 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione has a molecular weight of 479.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 53295619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).