pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C25H27F6N3O7 — CID 155847310

IUPACpyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CC1)OCCC2CCOc1cccnc1
InChIInChI=1S/C21H25N3O3.2C2HF3O2/c25-20(17-3-1-9-22-15-17)24-11-7-21(8-12-24)18(6-14-27-21)5-13-26-19-4-2-10-23-16-19;2*3-2(4,5)1(6)7/h1-4,9-10,15-16,18H,5-8,11-14H2;2*(H,6,7)
InChIKeyQAVFAZKSLYZCKB-UHFFFAOYSA-N
MW595.49 g/mol
LogP4.22
Rot. Bonds5

About pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847310) has the molecular formula C25H27F6N3O7 and a molecular weight of 595.49 g/mol. Its IUPAC name is pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847310
Molecular FormulaC25H27F6N3O7
Molecular Weight595.49 g/mol
Exact Mass595.18
IUPAC Namepyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CC1)OCCC2CCOc1cccnc1
InChIInChI=1S/C21H25N3O3.2C2HF3O2/c25-20(17-3-1-9-22-15-17)24-11-7-21(8-12-24)18(6-14-27-21)5-13-26-19-4-2-10-23-16-19;2*3-2(4,5)1(6)7/h1-4,9-10,15-16,18H,5-8,11-14H2;2*(H,6,7)
InChIKeyQAVFAZKSLYZCKB-UHFFFAOYSA-N
XLogP4.22
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839117
[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone
CID 133140773
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
2-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-1-pyrrolidin-1-ylethanone
CID 133141658
[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
4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859647
1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155823446
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
(3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859763
(2-methylpyrazol-3-yl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 133143459

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CC1)OCCC2CCOc1cccnc1.
What is the InChIKey of pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QAVFAZKSLYZCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.2C2HF3O2/c25-20(17-3-1-9-22-15-17)24-11-7-21(8-12-24)18(6-14-27-21)5-13-26-19-4-2-10-23-16-19;2*3-2(4,5)1(6)7/h1-4,9-10,15-16,18H,5-8,11-14H2;2*(H,6,7).
What are the key properties of pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).