[(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate

C15H19F3N2O2 — CID 70809600

IUPAC[(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate
SMILESCC[C@H]1C[C@H](OC(C)=O)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H19F3N2O2/c1-3-12-8-13(22-10(2)21)6-7-20(12)14-5-4-11(9-19-14)15(16,17)18/h4-5,9,12-13H,3,6-8H2,1-2H3/t12-,13+/m0/s1
InChIKeyPHHCTENTOMTJNH-QWHCGFSZSA-N
MW316.32 g/mol
LogP3.41
Rot. Bonds3

About [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate

[(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate (PubChem CID 70809600) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate
PubChem CID70809600
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name[(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate
SMILESCC[C@H]1C[C@H](OC(C)=O)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H19F3N2O2/c1-3-12-8-13(22-10(2)21)6-7-20(12)14-5-4-11(9-19-14)15(16,17)18/h4-5,9,12-13H,3,6-8H2,1-2H3/t12-,13+/m0/s1
InChIKeyPHHCTENTOMTJNH-QWHCGFSZSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
The IUPAC name of [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate (CID 70809600) is [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
The canonical SMILES for [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate is CC[C@H]1C[C@H](OC(C)=O)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
The InChIKey is PHHCTENTOMTJNH-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-3-12-8-13(22-10(2)21)6-7-20(12)14-5-4-11(9-19-14)15(16,17)18/h4-5,9,12-13H,3,6-8H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
[(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate has a molecular weight of 316.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate is sourced from PubChem (CID 70809600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).