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

C22H24F4N2O3 — CID 146286091

IUPAC4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]oxy-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cc(OC2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H24F4N2O3/c1-13-8-16(9-21(27-13)22(24,25)26)31-15-4-3-5-28(12-15)14(2)17-10-19-20(11-18(17)23)30-7-6-29-19/h8-11,14-15H,3-7,12H2,1-2H3
InChIKeyRZEGKNABHATFCD-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.92
Rot. Bonds4

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

4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]oxy-2-methyl-6-(trifluoromethyl)pyridine (PubChem CID 146286091) 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]oxy-2-methyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]oxy-2-methyl-6-(trifluoromethyl)pyridine
PubChem CID146286091
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]oxy-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cc(OC2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H24F4N2O3/c1-13-8-16(9-21(27-13)22(24,25)26)31-15-4-3-5-28(12-15)14(2)17-10-19-20(11-18(17)23)30-7-6-29-19/h8-11,14-15H,3-7,12H2,1-2H3
InChIKeyRZEGKNABHATFCD-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
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]oxy-2-methyl-6-(trifluoromethyl)pyridine?
The IUPAC name of 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]oxy-2-methyl-6-(trifluoromethyl)pyridine (CID 146286091) is 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]oxy-2-methyl-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]oxy-2-methyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]oxy-2-methyl-6-(trifluoromethyl)pyridine is Cc1cc(OC2CCCN(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]oxy-2-methyl-6-(trifluoromethyl)pyridine?
The InChIKey is RZEGKNABHATFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O3/c1-13-8-16(9-21(27-13)22(24,25)26)31-15-4-3-5-28(12-15)14(2)17-10-19-20(11-18(17)23)30-7-6-29-19/h8-11,14-15H,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]oxy-2-methyl-6-(trifluoromethyl)pyridine?
4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]oxy-2-methyl-6-(trifluoromethyl)pyridine has a molecular weight of 440.44 g/mol, XLogP of 4.92, 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]oxy-2-methyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 146286091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).