[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate

C18H18F3N3O4 — CID 7950027

IUPAC[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cnc(C)cn1
InChIInChI=1S/C18H18F3N3O4/c1-3-6-27-15-5-4-12(18(19,20)21)7-13(15)24-16(25)10-28-17(26)14-9-22-11(2)8-23-14/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,25)
InChIKeyZMBVMNVVAXOJRF-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.39
Rot. Bonds7

About [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate

[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 7950027) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate
PubChem CID7950027
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cnc(C)cn1
InChIInChI=1S/C18H18F3N3O4/c1-3-6-27-15-5-4-12(18(19,20)21)7-13(15)24-16(25)10-28-17(26)14-9-22-11(2)8-23-14/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,25)
InChIKeyZMBVMNVVAXOJRF-UHFFFAOYSA-N
XLogP3.39
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17439153
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833918
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483
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-bromobenzoate
CID 16539970
2-(2-formylphenoxy)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 7762762

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate (CID 7950027) is [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate is CCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cnc(C)cn1.
What is the InChIKey of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is ZMBVMNVVAXOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-3-6-27-15-5-4-12(18(19,20)21)7-13(15)24-16(25)10-28-17(26)14-9-22-11(2)8-23-14/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,25).
What are the key properties of [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate?
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 397.35 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).