ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate

C13H13F3N4O2 — CID 175447914

IUPACethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1C(F)C(F)CN(c2nccc(C#N)n2)C1F
InChIInChI=1S/C13H13F3N4O2/c1-2-22-12(21)9-10(15)8(14)6-20(11(9)16)13-18-4-3-7(5-17)19-13/h3-4,8-11H,2,6H2,1H3
InChIKeyVYIGNKNRXHVBGE-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.32
Rot. Bonds3

About ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate

ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate (PubChem CID 175447914) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate
PubChem CID175447914
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Nameethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1C(F)C(F)CN(c2nccc(C#N)n2)C1F
InChIInChI=1S/C13H13F3N4O2/c1-2-22-12(21)9-10(15)8(14)6-20(11(9)16)13-18-4-3-7(5-17)19-13/h3-4,8-11H,2,6H2,1H3
InChIKeyVYIGNKNRXHVBGE-UHFFFAOYSA-N
XLogP1.32
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate (CID 175447914) is ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate is CCOC(=O)C1C(F)C(F)CN(c2nccc(C#N)n2)C1F.
What is the InChIKey of ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate?
The InChIKey is VYIGNKNRXHVBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-2-22-12(21)9-10(15)8(14)6-20(11(9)16)13-18-4-3-7(5-17)19-13/h3-4,8-11H,2,6H2,1H3.
What are the key properties of ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate?
ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate has a molecular weight of 314.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate is sourced from PubChem (CID 175447914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).