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

C14H15F3N2O4 — CID 163260765

IUPACdiethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(F)(F)F)nc1)C(=O)OCC
InChIInChI=1S/C14H15F3N2O4/c1-3-22-12(20)10(13(21)23-4-2)8-18-9-5-6-11(19-7-9)14(15,16)17/h5-8,18H,3-4H2,1-2H3
InChIKeyWPJFPKDKPTVRTH-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.52
Rot. Bonds6

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

diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate (PubChem CID 163260765) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate
PubChem CID163260765
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Namediethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(F)(F)F)nc1)C(=O)OCC
InChIInChI=1S/C14H15F3N2O4/c1-3-22-12(20)10(13(21)23-4-2)8-18-9-5-6-11(19-7-9)14(15,16)17/h5-8,18H,3-4H2,1-2H3
InChIKeyWPJFPKDKPTVRTH-UHFFFAOYSA-N
XLogP2.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate (CID 163260765) is diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(C(F)(F)F)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate?
The InChIKey is WPJFPKDKPTVRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-3-22-12(20)10(13(21)23-4-2)8-18-9-5-6-11(19-7-9)14(15,16)17/h5-8,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate?
diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate has a molecular weight of 332.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]propanedioate is sourced from PubChem (CID 163260765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).