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

C15H20F3N3O3 — CID 169114254

IUPAC2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCc1cc(C2CCC(C)CN2C(=O)C(=O)OCC(F)(F)F)n(C)n1
InChIInChI=1S/C15H20F3N3O3/c1-9-4-5-11(12-6-10(2)19-20(12)3)21(7-9)13(22)14(23)24-8-15(16,17)18/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyWHSSXFJOBXVEHQ-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.13
Rot. Bonds2

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

2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114254) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114254
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCc1cc(C2CCC(C)CN2C(=O)C(=O)OCC(F)(F)F)n(C)n1
InChIInChI=1S/C15H20F3N3O3/c1-9-4-5-11(12-6-10(2)19-20(12)3)21(7-9)13(22)14(23)24-8-15(16,17)18/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyWHSSXFJOBXVEHQ-UHFFFAOYSA-N
XLogP2.13
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.13
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-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114254) is 2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate is Cc1cc(C2CCC(C)CN2C(=O)C(=O)OCC(F)(F)F)n(C)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is WHSSXFJOBXVEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-9-4-5-11(12-6-10(2)19-20(12)3)21(7-9)13(22)14(23)24-8-15(16,17)18/h6,9,11H,4-5,7-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 347.34 g/mol, XLogP of 2.13, 2 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-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).