4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

C20H15F3N4O5 — CID 53295590

IUPAC4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C1CC(NCc2c([O-])on[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
InChIKeyUUYGZHPLOWQCOC-UHFFFAOYSA-N
MW448.36 g/mol
LogP1.35
Rot. Bonds6

About 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53295590) has the molecular formula C20H15F3N4O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53295590
Molecular FormulaC20H15F3N4O5
Molecular Weight448.36 g/mol
Exact Mass448.10
IUPAC Name4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C1CC(NCc2c([O-])on[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
InChIKeyUUYGZHPLOWQCOC-UHFFFAOYSA-N
XLogP1.35
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
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 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53295590) is 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is O=C1CC(NCc2c([O-])on[n+]2-c2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is UUYGZHPLOWQCOC-UHFFFAOYSA-N. 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.
What are the key properties of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 448.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).