ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate

C14H11ClF3N3O4 — CID 2774337

IUPACethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N3O4/c1-3-24-13(23)10-9(6(2)25-21-10)12(22)20-11-8(15)4-7(5-19-11)14(16,17)18/h4-5H,3H2,1-2H3,(H,19,20,22)
InChIKeyNRJYFBHLWFTWAT-UHFFFAOYSA-N
MW377.71 g/mol
LogP3.48
Rot. Bonds4

About ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 2774337) has the molecular formula C14H11ClF3N3O4 and a molecular weight of 377.71 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID2774337
Molecular FormulaC14H11ClF3N3O4
Molecular Weight377.71 g/mol
Exact Mass377.04
IUPAC Nameethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N3O4/c1-3-24-13(23)10-9(6(2)25-21-10)12(22)20-11-8(15)4-7(5-19-11)14(16,17)18/h4-5H,3H2,1-2H3,(H,19,20,22)
InChIKeyNRJYFBHLWFTWAT-UHFFFAOYSA-N
XLogP3.48
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate (CID 2774337) is ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is NRJYFBHLWFTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O4/c1-3-24-13(23)10-9(6(2)25-21-10)12(22)20-11-8(15)4-7(5-19-11)14(16,17)18/h4-5H,3H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 377.71 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2774337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).