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

C13H10ClF3N4O4 — CID 46574572

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N4O4/c1-5-9(10(18)25-21-5)12(23)24-4-8(22)20-11-7(14)2-6(3-19-11)13(15,16)17/h2-3H,4,18H2,1H3,(H,19,20,22)
InChIKeyVBZGTBMKRRJLHI-UHFFFAOYSA-N
MW378.69 g/mol
LogP2.43
Rot. Bonds4

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 46574572) has the molecular formula C13H10ClF3N4O4 and a molecular weight of 378.69 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID46574572
Molecular FormulaC13H10ClF3N4O4
Molecular Weight378.69 g/mol
Exact Mass378.03
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N4O4/c1-5-9(10(18)25-21-5)12(23)24-4-8(22)20-11-7(14)2-6(3-19-11)13(15,16)17/h2-3H,4,18H2,1H3,(H,19,20,22)
InChIKeyVBZGTBMKRRJLHI-UHFFFAOYSA-N
XLogP2.43
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 46574572) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is Cc1noc(N)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is VBZGTBMKRRJLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O4/c1-5-9(10(18)25-21-5)12(23)24-4-8(22)20-11-7(14)2-6(3-19-11)13(15,16)17/h2-3H,4,18H2,1H3,(H,19,20,22).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 378.69 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46574572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).