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

C22H24F4N2O2 — CID 146285989

IUPAC4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cc(C2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H24F4N2O2/c1-13-8-16(9-21(27-13)22(24,25)26)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
InChIKeyODEGSAMNOHDVAW-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.26
Rot. Bonds3

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

4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine (PubChem CID 146285989) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
PubChem CID146285989
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cc(C2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H24F4N2O2/c1-13-8-16(9-21(27-13)22(24,25)26)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
InChIKeyODEGSAMNOHDVAW-UHFFFAOYSA-N
XLogP5.26
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-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]-2-methyl-6-(trifluoromethyl)pyridine (CID 146285989) is 4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-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]-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]-2-methyl-6-(trifluoromethyl)pyridine is Cc1cc(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-methyl-6-(trifluoromethyl)pyridine?
The InChIKey is ODEGSAMNOHDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-13-8-16(9-21(27-13)22(24,25)26)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]-2-methyl-6-(trifluoromethyl)pyridine?
4-[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine has a molecular weight of 424.44 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-methyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 146285989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).