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

C20H18FN4O5+ — CID 53295425

IUPAC1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H17FN4O5/c1-29-15-8-6-14(7-9-15)25-17(20(28)30-23-25)11-22-16-10-18(26)24(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,22H,10-11H2,1H3/p+1
InChIKeyKLGPDGQHEFDMJA-UHFFFAOYSA-O
MW413.39 g/mol
LogP0.81
Rot. Bonds6

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

1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione (PubChem CID 53295425) has the molecular formula C20H18FN4O5+ and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
PubChem CID53295425
Molecular FormulaC20H18FN4O5+
Molecular Weight413.39 g/mol
Exact Mass413.13
IUPAC Name1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H17FN4O5/c1-29-15-8-6-14(7-9-15)25-17(20(28)30-23-25)11-22-16-10-18(26)24(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,22H,10-11H2,1H3/p+1
InChIKeyKLGPDGQHEFDMJA-UHFFFAOYSA-O
XLogP0.81
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione (CID 53295425) is 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione is COc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?
The InChIKey is KLGPDGQHEFDMJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17FN4O5/c1-29-15-8-6-14(7-9-15)25-17(20(28)30-23-25)11-22-16-10-18(26)24(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,22H,10-11H2,1H3/p+1.
What are the key properties of 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?
1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione has a molecular weight of 413.39 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 53295425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).