[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

C17H18F3N3O6 — CID 46639734

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1c(C)noc1N
InChIInChI=1S/C17H18F3N3O6/c1-9-14(15(21)29-23-9)16(25)28-8-13(24)22-11-7-10(17(18,19)20)3-4-12(11)27-6-5-26-2/h3-4,7H,5-6,8,21H2,1-2H3,(H,22,24)
InChIKeyONEGYQURSBWACR-UHFFFAOYSA-N
MW417.34 g/mol
LogP2.40
Rot. Bonds8

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 46639734) has the molecular formula C17H18F3N3O6 and a molecular weight of 417.34 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID46639734
Molecular FormulaC17H18F3N3O6
Molecular Weight417.34 g/mol
Exact Mass417.11
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1c(C)noc1N
InChIInChI=1S/C17H18F3N3O6/c1-9-14(15(21)29-23-9)16(25)28-8-13(24)22-11-7-10(17(18,19)20)3-4-12(11)27-6-5-26-2/h3-4,7H,5-6,8,21H2,1-2H3,(H,22,24)
InChIKeyONEGYQURSBWACR-UHFFFAOYSA-N
XLogP2.40
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 9116070
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645076
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-aminopyrazine-2-carboxylate
CID 7469228
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459624
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789582

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 46639734) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1c(C)noc1N.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ONEGYQURSBWACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O6/c1-9-14(15(21)29-23-9)16(25)28-8-13(24)22-11-7-10(17(18,19)20)3-4-12(11)27-6-5-26-2/h3-4,7H,5-6,8,21H2,1-2H3,(H,22,24).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 417.34 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46639734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).