8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H30F6N2O6 — CID 118745896

IUPAC8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(CC4CCOCC4)CC3)C2)c1
InChIInChI=1S/C19H28N2O2.2C2HF3O2/c1-2-17(13-20-7-1)18-12-19(23-15-18)5-8-21(9-6-19)14-16-3-10-22-11-4-16;2*3-2(4,5)1(6)7/h1-2,7,13,16,18H,3-6,8-12,14-15H2;2*(H,6,7)
InChIKeyNBAMHVFKAUMOHG-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.11
Rot. Bonds3

About 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745896) has the molecular formula C23H30F6N2O6 and a molecular weight of 544.49 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745896
Molecular FormulaC23H30F6N2O6
Molecular Weight544.49 g/mol
Exact Mass544.20
IUPAC Name8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(CC4CCOCC4)CC3)C2)c1
InChIInChI=1S/C19H28N2O2.2C2HF3O2/c1-2-17(13-20-7-1)18-12-19(23-15-18)5-8-21(9-6-19)14-16-3-10-22-11-4-16;2*3-2(4,5)1(6)7/h1-2,7,13,16,18H,3-6,8-12,14-15H2;2*(H,6,7)
InChIKeyNBAMHVFKAUMOHG-UHFFFAOYSA-N
XLogP4.11
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745896) is 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(CC4CCOCC4)CC3)C2)c1.
What is the InChIKey of 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NBAMHVFKAUMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.2C2HF3O2/c1-2-17(13-20-7-1)18-12-19(23-15-18)5-8-21(9-6-19)14-16-3-10-22-11-4-16;2*3-2(4,5)1(6)7/h1-2,7,13,16,18H,3-6,8-12,14-15H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).