4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C25H29F6N3O8S — CID 155863845

IUPAC4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-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.O=S(=O)(c1cccnc1)N1CCC2(CC1)OCCC2CCOCc1ccccn1
InChIInChI=1S/C21H27N3O4S.2C2HF3O2/c25-29(26,20-5-3-10-22-16-20)24-12-8-21(9-13-24)18(7-15-28-21)6-14-27-17-19-4-1-2-11-23-19;2*3-2(4,5)1(6)7/h1-5,10-11,16,18H,6-9,12-15,17H2;2*(H,6,7)
InChIKeyGTZROMAKDHPDSE-UHFFFAOYSA-N
MW645.58 g/mol
LogP3.91
Rot. Bonds7

About 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863845) has the molecular formula C25H29F6N3O8S and a molecular weight of 645.58 g/mol. Its IUPAC name is 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863845
Molecular FormulaC25H29F6N3O8S
Molecular Weight645.58 g/mol
Exact Mass645.16
IUPAC Name4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-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.O=S(=O)(c1cccnc1)N1CCC2(CC1)OCCC2CCOCc1ccccn1
InChIInChI=1S/C21H27N3O4S.2C2HF3O2/c25-29(26,20-5-3-10-22-16-20)24-12-8-21(9-13-24)18(7-15-28-21)6-14-27-17-19-4-1-2-11-23-19;2*3-2(4,5)1(6)7/h1-5,10-11,16,18H,6-9,12-15,17H2;2*(H,6,7)
InChIKeyGTZROMAKDHPDSE-UHFFFAOYSA-N
XLogP3.91
TPSA156.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155861400
8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860424
pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155861072
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131658499
[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
2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862897
(8R)-2-methylsulfonyl-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124782572
4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one
CID 131692507
(8S)-8-[2-(pyridin-2-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124798743
cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862417
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
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513

Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155863845) is 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-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.O=S(=O)(c1cccnc1)N1CCC2(CC1)OCCC2CCOCc1ccccn1.
What is the InChIKey of 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GTZROMAKDHPDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S.2C2HF3O2/c25-29(26,20-5-3-10-22-16-20)24-12-8-21(9-13-24)18(7-15-28-21)6-14-27-17-19-4-1-2-11-23-19;2*3-2(4,5)1(6)7/h1-5,10-11,16,18H,6-9,12-15,17H2;2*(H,6,7).
What are the key properties of 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 645.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).