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

C20H16F3N4O5+ — CID 53295591

IUPAC3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2c(=O)o[nH][n+]2-c2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O5/c21-20(22,23)31-14-8-6-12(7-9-14)26-17(28)10-15(18(26)29)24-11-16-19(30)32-25-27(16)13-4-2-1-3-5-13/h1-9,15,24H,10-11H2/p+1
InChIKeyUUYGZHPLOWQCOC-UHFFFAOYSA-O
MW449.37 g/mol
LogP1.56
Rot. Bonds6

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

3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (PubChem CID 53295591) has the molecular formula C20H16F3N4O5+ and a molecular weight of 449.37 g/mol. Its IUPAC name is 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
PubChem CID53295591
Molecular FormulaC20H16F3N4O5+
Molecular Weight449.37 g/mol
Exact Mass449.11
IUPAC Name3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2c(=O)o[nH][n+]2-c2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O5/c21-20(22,23)31-14-8-6-12(7-9-14)26-17(28)10-15(18(26)29)24-11-16-19(30)32-25-27(16)13-4-2-1-3-5-13/h1-9,15,24H,10-11H2/p+1
InChIKeyUUYGZHPLOWQCOC-UHFFFAOYSA-O
XLogP1.56
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 51.56
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 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (CID 53295591) is 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is O=C1CC(NCc2c(=O)o[nH][n+]2-c2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The InChIKey is UUYGZHPLOWQCOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15F3N4O5/c21-20(22,23)31-14-8-6-12(7-9-14)26-17(28)10-15(18(26)29)24-11-16-19(30)32-25-27(16)13-4-2-1-3-5-13/h1-9,15,24H,10-11H2/p+1.
What are the key properties of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione has a molecular weight of 449.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 53295591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).