[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C18H17F3N2O5 — CID 7833918

IUPAC[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H17F3N2O5/c1-2-9-27-15-4-3-13(18(19,20)21)10-14(15)22-16(24)11-28-17(25)12-5-7-23(26)8-6-12/h3-8,10H,2,9,11H2,1H3,(H,22,24)
InChIKeyULEDMGOJJLNMMH-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.92
Rot. Bonds7

About [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833918) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833918
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H17F3N2O5/c1-2-9-27-15-4-3-13(18(19,20)21)10-14(15)22-16(24)11-28-17(25)12-5-7-23(26)8-6-12/h3-8,10H,2,9,11H2,1H3,(H,22,24)
InChIKeyULEDMGOJJLNMMH-UHFFFAOYSA-N
XLogP2.92
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-aminopyrazine-2-carboxylate
CID 7469228
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
CID 7835097
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate
CID 7950027
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
3,3-dimethyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]butanamide
CID 112765185
2-methylsulfanyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 112765166
2-(2-acetamidophenoxy)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 7867264
4-amino-N-[2-propoxy-5-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 120558845
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
2-(2-formylphenoxy)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 7762762
2-(2-nitrophenyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 31950827

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833918) is [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate is CCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is ULEDMGOJJLNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-2-9-27-15-4-3-13(18(19,20)21)10-14(15)22-16(24)11-28-17(25)12-5-7-23(26)8-6-12/h3-8,10H,2,9,11H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 398.34 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).