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

C15H13F3N4O5 — CID 53295764

IUPAC4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CNC1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H13F3N4O5/c1-21-11(14(25)27-20-21)7-19-10-6-12(23)22(13(10)24)8-2-4-9(5-3-8)26-15(16,17)18/h2-5,10,19H,6-7H2,1H3
InChIKeyLEGFOTXZSOXTRZ-UHFFFAOYSA-N
MW386.29 g/mol
LogP-0.11
Rot. Bonds5

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

4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53295764) has the molecular formula C15H13F3N4O5 and a molecular weight of 386.29 g/mol. Its IUPAC name is 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53295764
Molecular FormulaC15H13F3N4O5
Molecular Weight386.29 g/mol
Exact Mass386.08
IUPAC Name4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CNC1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H13F3N4O5/c1-21-11(14(25)27-20-21)7-19-10-6-12(23)22(13(10)24)8-2-4-9(5-3-8)26-15(16,17)18/h2-5,10,19H,6-7H2,1H3
InChIKeyLEGFOTXZSOXTRZ-UHFFFAOYSA-N
XLogP-0.11
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 5-0.11
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-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53295764) is 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1CNC1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is LEGFOTXZSOXTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O5/c1-21-11(14(25)27-20-21)7-19-10-6-12(23)22(13(10)24)8-2-4-9(5-3-8)26-15(16,17)18/h2-5,10,19H,6-7H2,1H3.
What are the key properties of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 386.29 g/mol, XLogP of -0.11, 5 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-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).