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

C25H34F6N2O7 — CID 155839117

IUPAC8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-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(OCCC2CCOC23CCN(CC2CCOCC2)CC3)c1
InChIInChI=1S/C21H32N2O3.2C2HF3O2/c1-2-20(16-22-9-1)25-14-5-19-6-15-26-21(19)7-10-23(11-8-21)17-18-3-12-24-13-4-18;2*3-2(4,5)1(6)7/h1-2,9,16,18-19H,3-8,10-15,17H2;2*(H,6,7)
InChIKeyPHNOKLLNBIAOAP-UHFFFAOYSA-N
MW588.54 g/mol
LogP4.41
Rot. Bonds6

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

8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839117) has the molecular formula C25H34F6N2O7 and a molecular weight of 588.54 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839117
Molecular FormulaC25H34F6N2O7
Molecular Weight588.54 g/mol
Exact Mass588.23
IUPAC Name8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-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(OCCC2CCOC23CCN(CC2CCOCC2)CC3)c1
InChIInChI=1S/C21H32N2O3.2C2HF3O2/c1-2-20(16-22-9-1)25-14-5-19-6-15-26-21(19)7-10-23(11-8-21)17-18-3-12-24-13-4-18;2*3-2(4,5)1(6)7/h1-2,9,16,18-19H,3-8,10-15,17H2;2*(H,6,7)
InChIKeyPHNOKLLNBIAOAP-UHFFFAOYSA-N
XLogP4.41
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155847310
(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155828081
2-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-1-pyrrolidin-1-ylethanone
CID 133141658
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859647
4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155837613
(5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155862477
[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone
CID 133140773
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
(8R)-2-(oxan-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124893160
4-(2-pyridin-3-yloxyethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131677503
[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155868641

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155839117) is 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-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(OCCC2CCOC23CCN(CC2CCOCC2)CC3)c1.
What is the InChIKey of 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PHNOKLLNBIAOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.2C2HF3O2/c1-2-20(16-22-9-1)25-14-5-19-6-15-26-21(19)7-10-23(11-8-21)17-18-3-12-24-13-4-18;2*3-2(4,5)1(6)7/h1-2,9,16,18-19H,3-8,10-15,17H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 588.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).