5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane

C16H19F3N2O2 — CID 166080238

IUPAC5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane
SMILESFC(F)(F)c1cc(CN2CCC3(CC3)C2)cnc1C1OCCO1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-7-11(8-20-13(12)14-22-5-6-23-14)9-21-4-3-15(10-21)1-2-15/h7-8,14H,1-6,9-10H2
InChIKeyIWHLILGQYKALQX-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.13
Rot. Bonds3

About 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane

5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane (PubChem CID 166080238) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane
PubChem CID166080238
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane
SMILESFC(F)(F)c1cc(CN2CCC3(CC3)C2)cnc1C1OCCO1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-7-11(8-20-13(12)14-22-5-6-23-14)9-21-4-3-15(10-21)1-2-15/h7-8,14H,1-6,9-10H2
InChIKeyIWHLILGQYKALQX-UHFFFAOYSA-N
XLogP3.13
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane (CID 166080238) is 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane is FC(F)(F)c1cc(CN2CCC3(CC3)C2)cnc1C1OCCO1.
What is the InChIKey of 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane?
The InChIKey is IWHLILGQYKALQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)12-7-11(8-20-13(12)14-22-5-6-23-14)9-21-4-3-15(10-21)1-2-15/h7-8,14H,1-6,9-10H2.
What are the key properties of 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane?
5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane has a molecular weight of 328.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 166080238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).