2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate

C14H18F3N3O3 — CID 169115020

IUPAC2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2ccnn2C)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O3/c1-9-3-4-11(10-5-6-18-19(10)2)20(7-9)12(21)13(22)23-8-14(15,16)17/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyYZRPJGAMZIFZAR-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.83
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 169115020) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID169115020
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
SMILESCC1CCC(c2ccnn2C)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O3/c1-9-3-4-11(10-5-6-18-19(10)2)20(7-9)12(21)13(22)23-8-14(15,16)17/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyYZRPJGAMZIFZAR-UHFFFAOYSA-N
XLogP1.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.83
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-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate (CID 169115020) is 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate is CC1CCC(c2ccnn2C)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is YZRPJGAMZIFZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-9-3-4-11(10-5-6-18-19(10)2)20(7-9)12(21)13(22)23-8-14(15,16)17/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 333.31 g/mol, XLogP of 1.83, 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-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169115020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).