methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate

C13H11F3N2O4 — CID 167767297

IUPACmethyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(C)n2ccc(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C13H11F3N2O4/c1-7(11-17-9(6-22-11)12(20)21-2)18-4-3-8(5-10(18)19)13(14,15)16/h3-7H,1-2H3
InChIKeyXIGYHHZXKBTZAX-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate

methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 167767297) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate
PubChem CID167767297
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(C)n2ccc(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C13H11F3N2O4/c1-7(11-17-9(6-22-11)12(20)21-2)18-4-3-8(5-10(18)19)13(14,15)16/h3-7H,1-2H3
InChIKeyXIGYHHZXKBTZAX-UHFFFAOYSA-N
XLogP2.25
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate (CID 167767297) is methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C(C)n2ccc(C(F)(F)F)cc2=O)n1.
What is the InChIKey of methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is XIGYHHZXKBTZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-7(11-17-9(6-22-11)12(20)21-2)18-4-3-8(5-10(18)19)13(14,15)16/h3-7H,1-2H3.
What are the key properties of methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate?
methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 316.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 167767297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).