2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate

C15H20F3N3O3 — CID 169114773

IUPAC2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCCn1nccc1[C@@H]1CC[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-3-21-12(6-7-19-21)11-5-4-10(2)8-20(11)13(22)14(23)24-9-15(16,17)18/h6-7,10-11H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHWGIFQBMDARZKX-QWRGUYRKSA-N
MW347.34 g/mol
LogP2.31
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114773) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114773
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCCn1nccc1[C@@H]1CC[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-3-21-12(6-7-19-21)11-5-4-10(2)8-20(11)13(22)14(23)24-9-15(16,17)18/h6-7,10-11H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHWGIFQBMDARZKX-QWRGUYRKSA-N
XLogP2.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114773) is 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate is CCn1nccc1[C@@H]1CC[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is HWGIFQBMDARZKX-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-3-21-12(6-7-19-21)11-5-4-10(2)8-20(11)13(22)14(23)24-9-15(16,17)18/h6-7,10-11H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 347.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2S,5S)-2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).