diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate

C15H17F3N2O5 — CID 618387

IUPACdiethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(OCC(F)(F)F)nc1)C(=O)OCC
InChIInChI=1S/C15H17F3N2O5/c1-3-23-13(21)11(14(22)24-4-2)8-19-10-5-6-12(20-7-10)25-9-15(16,17)18/h5-8,19H,3-4,9H2,1-2H3
InChIKeyRDIJPWMVTTYPEH-UHFFFAOYSA-N
MW362.30 g/mol
LogP2.44
Rot. Bonds8

About diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate

diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate (PubChem CID 618387) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate
PubChem CID618387
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Namediethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(OCC(F)(F)F)nc1)C(=O)OCC
InChIInChI=1S/C15H17F3N2O5/c1-3-23-13(21)11(14(22)24-4-2)8-19-10-5-6-12(20-7-10)25-9-15(16,17)18/h5-8,19H,3-4,9H2,1-2H3
InChIKeyRDIJPWMVTTYPEH-UHFFFAOYSA-N
XLogP2.44
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate (CID 618387) is diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(OCC(F)(F)F)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate?
The InChIKey is RDIJPWMVTTYPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-3-23-13(21)11(14(22)24-4-2)8-19-10-5-6-12(20-7-10)25-9-15(16,17)18/h5-8,19H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate?
diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate has a molecular weight of 362.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methylidene]propanedioate is sourced from PubChem (CID 618387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).