ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

C17H16F3N3O3 — CID 571588

IUPACethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-2-26-15(25)16(17(18,19)20,22-13-8-4-3-5-9-13)23-14(24)12-7-6-10-21-11-12/h3-11,22H,2H2,1H3,(H,23,24)
InChIKeyIIJMFEFCVNBHJP-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.75
Rot. Bonds6

About ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 571588) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
PubChem CID571588
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Nameethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-2-26-15(25)16(17(18,19)20,22-13-8-4-3-5-9-13)23-14(24)12-7-6-10-21-11-12/h3-11,22H,2H2,1H3,(H,23,24)
InChIKeyIIJMFEFCVNBHJP-UHFFFAOYSA-N
XLogP2.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (CID 571588) is ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1cccnc1)(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is IIJMFEFCVNBHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-2-26-15(25)16(17(18,19)20,22-13-8-4-3-5-9-13)23-14(24)12-7-6-10-21-11-12/h3-11,22H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 367.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 571588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).