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

C20H27F3N2O5 — CID 171692809

IUPAC8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(C4CCOCC4)CC3)C2)nc1
InChIInChI=1S/C18H26N2O3.C2HF3O2/c1-2-8-19-17(3-1)23-16-13-18(22-14-16)6-9-20(10-7-18)15-4-11-21-12-5-15;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-14H2;(H,6,7)
InChIKeyLIXNNSVFAWJLQY-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.90
Rot. Bonds3

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

8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 171692809) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID171692809
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Name8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(C4CCOCC4)CC3)C2)nc1
InChIInChI=1S/C18H26N2O3.C2HF3O2/c1-2-8-19-17(3-1)23-16-13-18(22-14-16)6-9-20(10-7-18)15-4-11-21-12-5-15;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-14H2;(H,6,7)
InChIKeyLIXNNSVFAWJLQY-UHFFFAOYSA-N
XLogP2.90
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 171692809) is 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(C4CCOCC4)CC3)C2)nc1.
What is the InChIKey of 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LIXNNSVFAWJLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2HF3O2/c1-2-8-19-17(3-1)23-16-13-18(22-14-16)6-9-20(10-7-18)15-4-11-21-12-5-15;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-14H2;(H,6,7).
What are the key properties of 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).