2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C25H28F6N2O6 — CID 155832965

IUPAC2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC3(C2)OCCC3COCc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.2C2HF3O2/c1-17-2-4-18(5-3-17)12-23-15-21(16-23)20(8-11-25-21)14-24-13-19-6-9-22-10-7-19;2*3-2(4,5)1(6)7/h2-7,9-10,20H,8,11-16H2,1H3;2*(H,6,7)
InChIKeyDBKASXOXMUTNKV-UHFFFAOYSA-N
MW566.50 g/mol
LogP4.46
Rot. Bonds6

About 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832965) has the molecular formula C25H28F6N2O6 and a molecular weight of 566.50 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832965
Molecular FormulaC25H28F6N2O6
Molecular Weight566.50 g/mol
Exact Mass566.19
IUPAC Name2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC3(C2)OCCC3COCc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.2C2HF3O2/c1-17-2-4-18(5-3-17)12-23-15-21(16-23)20(8-11-25-21)14-24-13-19-6-9-22-10-7-19;2*3-2(4,5)1(6)7/h2-7,9-10,20H,8,11-16H2,1H3;2*(H,6,7)
InChIKeyDBKASXOXMUTNKV-UHFFFAOYSA-N
XLogP4.46
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
(2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859823
8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155866493
(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844967
2-(4-methylphenyl)sulfonyl-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155868706
2-[(2-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131653736
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131662173
(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124800651
2-(4-fluorophenyl)-1-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124796836
1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823682
(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124794176
(2-methylfuran-3-yl)-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124810284

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155832965) is 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC3(C2)OCCC3COCc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DBKASXOXMUTNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.2C2HF3O2/c1-17-2-4-18(5-3-17)12-23-15-21(16-23)20(8-11-25-21)14-24-13-19-6-9-22-10-7-19;2*3-2(4,5)1(6)7/h2-7,9-10,20H,8,11-16H2,1H3;2*(H,6,7).
What are the key properties of 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).