4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine

C22H24F4N2O3 — CID 146286134

IUPAC4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine
SMILESCOc1cc(C2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H24F4N2O3/c1-13(16-10-18-19(11-17(16)23)31-7-6-30-18)28-5-3-4-14(12-28)15-8-20(22(24,25)26)27-21(9-15)29-2/h8-11,13-14H,3-7,12H2,1-2H3
InChIKeyOWYSYGWJQVHEKE-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.96
Rot. Bonds4

About 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine

4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine (PubChem CID 146286134) has the molecular formula C22H24F4N2O3 and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine
PubChem CID146286134
Molecular FormulaC22H24F4N2O3
Molecular Weight440.44 g/mol
Exact Mass440.17
IUPAC Name4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine
SMILESCOc1cc(C2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H24F4N2O3/c1-13(16-10-18-19(11-17(16)23)31-7-6-30-18)28-5-3-4-14(12-28)15-8-20(22(24,25)26)27-21(9-15)29-2/h8-11,13-14H,3-7,12H2,1-2H3
InChIKeyOWYSYGWJQVHEKE-UHFFFAOYSA-N
XLogP4.96
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine?
The IUPAC name of 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine (CID 146286134) is 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine is COc1cc(C2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine?
The InChIKey is OWYSYGWJQVHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O3/c1-13(16-10-18-19(11-17(16)23)31-7-6-30-18)28-5-3-4-14(12-28)15-8-20(22(24,25)26)27-21(9-15)29-2/h8-11,13-14H,3-7,12H2,1-2H3.
What are the key properties of 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine?
4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine has a molecular weight of 440.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methoxy-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 146286134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).