4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C15H14F3N3O4 — CID 53289935

IUPAC4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C(=O)C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C15H14F3N3O4/c1-24-11-6-4-10(5-7-11)21-12(13(22)25-19-21)8-20(9-2-3-9)14(23)15(16,17)18/h4-7,9H,2-3,8H2,1H3
InChIKeyFOPYXVQPUZYYKI-UHFFFAOYSA-N
MW357.29 g/mol
LogP1.09
Rot. Bonds5

About 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53289935) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53289935
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C(=O)C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C15H14F3N3O4/c1-24-11-6-4-10(5-7-11)21-12(13(22)25-19-21)8-20(9-2-3-9)14(23)15(16,17)18/h4-7,9H,2-3,8H2,1H3
InChIKeyFOPYXVQPUZYYKI-UHFFFAOYSA-N
XLogP1.09
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53289935) is 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C(=O)C(F)(F)F)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is FOPYXVQPUZYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-24-11-6-4-10(5-7-11)21-12(13(22)25-19-21)8-20(9-2-3-9)14(23)15(16,17)18/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 357.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).