2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate

C16H22F3N3O3 — CID 169114627

IUPAC2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
SMILESCC(C)n1nccc1[C@H]1CC[C@@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-10(2)22-13(6-7-20-22)12-5-4-11(3)8-21(12)14(23)15(24)25-9-16(17,18)19/h6-7,10-12H,4-5,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyUXLCMZQQOQSQEY-VXGBXAGGSA-N
MW361.36 g/mol
LogP2.87
Rot. Bonds3

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

2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 169114627) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID169114627
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
SMILESCC(C)n1nccc1[C@H]1CC[C@@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-10(2)22-13(6-7-20-22)12-5-4-11(3)8-21(12)14(23)15(24)25-9-16(17,18)19/h6-7,10-12H,4-5,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyUXLCMZQQOQSQEY-VXGBXAGGSA-N
XLogP2.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.87
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-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate (CID 169114627) is 2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate is CC(C)n1nccc1[C@H]1CC[C@@H](C)CN1C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is UXLCMZQQOQSQEY-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-10(2)22-13(6-7-20-22)12-5-4-11(3)8-21(12)14(23)15(24)25-9-16(17,18)19/h6-7,10-12H,4-5,8-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 361.36 g/mol, XLogP of 2.87, 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-[(2R,5R)-5-methyl-2-(2-propan-2-ylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).