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

C23H26F4N2O2 — CID 146286109

IUPAC4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cc(C[C@H]2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H26F4N2O2/c1-14-8-17(10-22(28-14)23(25,26)27)9-16-4-3-5-29(13-16)15(2)18-11-20-21(12-19(18)24)31-7-6-30-20/h8,10-12,15-16H,3-7,9,13H2,1-2H3/t15?,16-/m1/s1
InChIKeyDMZIMFZGGLFWOE-OEMAIJDKSA-N
MW438.47 g/mol
LogP5.33
Rot. Bonds4

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

4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine (PubChem CID 146286109) has the molecular formula C23H26F4N2O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine
PubChem CID146286109
Molecular FormulaC23H26F4N2O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cc(C[C@H]2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H26F4N2O2/c1-14-8-17(10-22(28-14)23(25,26)27)9-16-4-3-5-29(13-16)15(2)18-11-20-21(12-19(18)24)31-7-6-30-20/h8,10-12,15-16H,3-7,9,13H2,1-2H3/t15?,16-/m1/s1
InChIKeyDMZIMFZGGLFWOE-OEMAIJDKSA-N
XLogP5.33
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine?
The IUPAC name of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine (CID 146286109) is 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine is Cc1cc(C[C@H]2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine?
The InChIKey is DMZIMFZGGLFWOE-OEMAIJDKSA-N. The full InChI is InChI=1S/C23H26F4N2O2/c1-14-8-17(10-22(28-14)23(25,26)27)9-16-4-3-5-29(13-16)15(2)18-11-20-21(12-19(18)24)31-7-6-30-20/h8,10-12,15-16H,3-7,9,13H2,1-2H3/t15?,16-/m1/s1.
What are the key properties of 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine?
4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine has a molecular weight of 438.47 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 146286109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).