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

C13H13F3N4O2 — CID 162376356

IUPACethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2nccc(C#N)n2)CC1(F)F
InChIInChI=1S/C13H13F3N4O2/c1-2-22-10(21)12(14)4-6-20(8-13(12,15)16)11-18-5-3-9(7-17)19-11/h3,5H,2,4,6,8H2,1H3
InChIKeyJWVSFUUNLWKNKJ-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.47
Rot. Bonds3

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

ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate (PubChem CID 162376356) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate
PubChem CID162376356
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Nameethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2nccc(C#N)n2)CC1(F)F
InChIInChI=1S/C13H13F3N4O2/c1-2-22-10(21)12(14)4-6-20(8-13(12,15)16)11-18-5-3-9(7-17)19-11/h3,5H,2,4,6,8H2,1H3
InChIKeyJWVSFUUNLWKNKJ-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate (CID 162376356) is ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2nccc(C#N)n2)CC1(F)F.
What is the InChIKey of ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate?
The InChIKey is JWVSFUUNLWKNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-2-22-10(21)12(14)4-6-20(8-13(12,15)16)11-18-5-3-9(7-17)19-11/h3,5H,2,4,6,8H2,1H3.
What are the key properties of ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate?
ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate has a molecular weight of 314.27 g/mol, XLogP of 1.47, 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)-3,3,4-trifluoropiperidine-4-carboxylate is sourced from PubChem (CID 162376356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).