3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate

C17H17F3N4O6 — CID 53277583

IUPAC3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN1CCOC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H17F3N4O6/c1-23-12(16(27)30-22-23)9-24-6-7-28-13(15(24)26)8-14(25)21-10-2-4-11(5-3-10)29-17(18,19)20/h2-5,13H,6-9H2,1H3,(H-,21,22,25,27)
InChIKeyVNRIDGBVRQPNER-UHFFFAOYSA-N
MW430.34 g/mol
LogP0.23
Rot. Bonds6

About 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate

3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53277583) has the molecular formula C17H17F3N4O6 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
PubChem CID53277583
Molecular FormulaC17H17F3N4O6
Molecular Weight430.34 g/mol
Exact Mass430.11
IUPAC Name3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN1CCOC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H17F3N4O6/c1-23-12(16(27)30-22-23)9-24-6-7-28-13(15(24)26)8-14(25)21-10-2-4-11(5-3-10)29-17(18,19)20/h2-5,13H,6-9H2,1H3,(H-,21,22,25,27)
InChIKeyVNRIDGBVRQPNER-UHFFFAOYSA-N
XLogP0.23
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate (CID 53277583) is 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1CN1CCOC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
The InChIKey is VNRIDGBVRQPNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O6/c1-23-12(16(27)30-22-23)9-24-6-7-28-13(15(24)26)8-14(25)21-10-2-4-11(5-3-10)29-17(18,19)20/h2-5,13H,6-9H2,1H3,(H-,21,22,25,27).
What are the key properties of 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 430.34 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53277583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).