[2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate

C14H14F4N2O4 — CID 66880905

IUPAC[2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)OC1CCN(c2ccnc(F)c2)CC1
InChIInChI=1S/C14H14F4N2O4/c15-11-7-9(1-4-19-11)20-5-2-10(3-6-20)24-12(21)8-23-13(22)14(16,17)18/h1,4,7,10H,2-3,5-6,8H2
InChIKeyMBPGMGCRFQSFLP-UHFFFAOYSA-N
MW350.27 g/mol
LogP1.84
Rot. Bonds4

About [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66880905) has the molecular formula C14H14F4N2O4 and a molecular weight of 350.27 g/mol. Its IUPAC name is [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID66880905
Molecular FormulaC14H14F4N2O4
Molecular Weight350.27 g/mol
Exact Mass350.09
IUPAC Name[2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)OC1CCN(c2ccnc(F)c2)CC1
InChIInChI=1S/C14H14F4N2O4/c15-11-7-9(1-4-19-11)20-5-2-10(3-6-20)24-12(21)8-23-13(22)14(16,17)18/h1,4,7,10H,2-3,5-6,8H2
InChIKeyMBPGMGCRFQSFLP-UHFFFAOYSA-N
XLogP1.84
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66880905) is [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate is O=C(COC(=O)C(F)(F)F)OC1CCN(c2ccnc(F)c2)CC1.
What is the InChIKey of [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is MBPGMGCRFQSFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2O4/c15-11-7-9(1-4-19-11)20-5-2-10(3-6-20)24-12(21)8-23-13(22)14(16,17)18/h1,4,7,10H,2-3,5-6,8H2.
What are the key properties of [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 350.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66880905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).