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

C13H13ClF3N3O3 — CID 4264967

IUPACethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3N3O3/c1-2-22-12(21)10-4-8(23-20-10)6-19-11-9(14)3-7(5-18-11)13(15,16)17/h3,5,8H,2,4,6H2,1H3,(H,18,19)
InChIKeyISKRQPAIKLFNLS-UHFFFAOYSA-N
MW351.71 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 4264967) has the molecular formula C13H13ClF3N3O3 and a molecular weight of 351.71 g/mol. Its IUPAC name is ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID4264967
Molecular FormulaC13H13ClF3N3O3
Molecular Weight351.71 g/mol
Exact Mass351.06
IUPAC Nameethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3N3O3/c1-2-22-12(21)10-4-8(23-20-10)6-19-11-9(14)3-7(5-18-11)13(15,16)17/h3,5,8H,2,4,6H2,1H3,(H,18,19)
InChIKeyISKRQPAIKLFNLS-UHFFFAOYSA-N
XLogP2.87
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 4264967) is ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is ISKRQPAIKLFNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O3/c1-2-22-12(21)10-4-8(23-20-10)6-19-11-9(14)3-7(5-18-11)13(15,16)17/h3,5,8H,2,4,6H2,1H3,(H,18,19).
What are the key properties of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 351.71 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 4264967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).