[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

C13H9ClF3N3O4 — CID 27792026

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)on1
InChIInChI=1S/C13H9ClF3N3O4/c1-6-2-9(24-20-6)12(22)23-5-10(21)19-11-8(14)3-7(4-18-11)13(15,16)17/h2-4H,5H2,1H3,(H,18,19,21)
InChIKeyOKTMEVFHTAXCIA-UHFFFAOYSA-N
MW363.68 g/mol
LogP2.85
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 27792026) has the molecular formula C13H9ClF3N3O4 and a molecular weight of 363.68 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID27792026
Molecular FormulaC13H9ClF3N3O4
Molecular Weight363.68 g/mol
Exact Mass363.02
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)on1
InChIInChI=1S/C13H9ClF3N3O4/c1-6-2-9(24-20-6)12(22)23-5-10(21)19-11-8(14)3-7(4-18-11)13(15,16)17/h2-4H,5H2,1H3,(H,18,19,21)
InChIKeyOKTMEVFHTAXCIA-UHFFFAOYSA-N
XLogP2.85
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 27792026) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)on1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is OKTMEVFHTAXCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O4/c1-6-2-9(24-20-6)12(22)23-5-10(21)19-11-8(14)3-7(4-18-11)13(15,16)17/h2-4H,5H2,1H3,(H,18,19,21).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 363.68 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 27792026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).