1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone

C26H26FN3O4 — CID 140911638

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone
SMILESO=C(COc1cccnc1-c1ccc(F)nc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26FN3O4/c27-24-8-6-20(15-29-24)26-22(2-1-11-28-26)32-16-25(31)30-12-9-18(10-13-30)3-4-19-5-7-21-23(14-19)34-17-33-21/h1-2,5-8,11,14-15,18H,3-4,9-10,12-13,16-17H2
InChIKeyQUNLGXZTHZUJGH-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.26
Rot. Bonds7

About 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone (PubChem CID 140911638) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone
PubChem CID140911638
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone
SMILESO=C(COc1cccnc1-c1ccc(F)nc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26FN3O4/c27-24-8-6-20(15-29-24)26-22(2-1-11-28-26)32-16-25(31)30-12-9-18(10-13-30)3-4-19-5-7-21-23(14-19)34-17-33-21/h1-2,5-8,11,14-15,18H,3-4,9-10,12-13,16-17H2
InChIKeyQUNLGXZTHZUJGH-UHFFFAOYSA-N
XLogP4.26
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.26
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 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone (CID 140911638) is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone is O=C(COc1cccnc1-c1ccc(F)nc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone?
The InChIKey is QUNLGXZTHZUJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-24-8-6-20(15-29-24)26-22(2-1-11-28-26)32-16-25(31)30-12-9-18(10-13-30)3-4-19-5-7-21-23(14-19)34-17-33-21/h1-2,5-8,11,14-15,18H,3-4,9-10,12-13,16-17H2.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone?
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone has a molecular weight of 463.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(6-fluoro-3-pyridinyl)-3-pyridinyl]oxy]ethanone is sourced from PubChem (CID 140911638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).