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

C14H14ClF3N4O4 — CID 3811416

IUPACethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H14ClF3N4O4/c1-3-25-13(24)9-5-10(26-21-9)12(23)20-22(2)11-8(15)4-7(6-19-11)14(16,17)18/h4,6,10H,3,5H2,1-2H3,(H,20,23)
InChIKeyJAXKNEPBYSBXDC-UHFFFAOYSA-N
MW394.74 g/mol
LogP1.93
Rot. Bonds5

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

ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 3811416) has the molecular formula C14H14ClF3N4O4 and a molecular weight of 394.74 g/mol. Its IUPAC name is ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID3811416
Molecular FormulaC14H14ClF3N4O4
Molecular Weight394.74 g/mol
Exact Mass394.07
IUPAC Nameethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H14ClF3N4O4/c1-3-25-13(24)9-5-10(26-21-9)12(23)20-22(2)11-8(15)4-7(6-19-11)14(16,17)18/h4,6,10H,3,5H2,1-2H3,(H,20,23)
InChIKeyJAXKNEPBYSBXDC-UHFFFAOYSA-N
XLogP1.93
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 3811416) is ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is JAXKNEPBYSBXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O4/c1-3-25-13(24)9-5-10(26-21-9)12(23)20-22(2)11-8(15)4-7(6-19-11)14(16,17)18/h4,6,10H,3,5H2,1-2H3,(H,20,23).
What are the key properties of ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 394.74 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3811416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).