2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O6 — CID 155836746

IUPAC2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCOC2(CCCN(Cc3ccccn3)C2)C1
InChIInChI=1S/C16H25N3O2.2C2HF3O2/c20-10-8-18-9-11-21-16(13-18)5-3-7-19(14-16)12-15-4-1-2-6-17-15;2*3-2(4,5)1(6)7/h1-2,4,6,20H,3,5,7-14H2;2*(H,6,7)
InChIKeyJAFNIUMKJQJBKS-UHFFFAOYSA-N
MW519.44 g/mol
LogP2.01
Rot. Bonds4

About 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836746) has the molecular formula C20H27F6N3O6 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836746
Molecular FormulaC20H27F6N3O6
Molecular Weight519.44 g/mol
Exact Mass519.18
IUPAC Name2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCOC2(CCCN(Cc3ccccn3)C2)C1
InChIInChI=1S/C16H25N3O2.2C2HF3O2/c20-10-8-18-9-11-21-16(13-18)5-3-7-19(14-16)12-15-4-1-2-6-17-15;2*3-2(4,5)1(6)7/h1-2,4,6,20H,3,5,7-14H2;2*(H,6,7)
InChIKeyJAFNIUMKJQJBKS-UHFFFAOYSA-N
XLogP2.01
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 155836746) is 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCOC2(CCCN(Cc3ccccn3)C2)C1.
What is the InChIKey of 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JAFNIUMKJQJBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.2C2HF3O2/c20-10-8-18-9-11-21-16(13-18)5-3-7-19(14-16)12-15-4-1-2-6-17-15;2*3-2(4,5)1(6)7/h1-2,4,6,20H,3,5,7-14H2;2*(H,6,7).
What are the key properties of 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).