4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H24F3N3O5S — CID 118743533

IUPAC4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCOC2(CCCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-2-22(19,20)18-10-11-21-15(13-18)7-5-9-17(12-15)14-6-3-4-8-16-14;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-13H2,1H3;(H,6,7)
InChIKeyRLTKKTWCQNRBLC-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.74
Rot. Bonds3

About 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743533) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743533
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCOC2(CCCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-2-22(19,20)18-10-11-21-15(13-18)7-5-9-17(12-15)14-6-3-4-8-16-14;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-13H2,1H3;(H,6,7)
InChIKeyRLTKKTWCQNRBLC-UHFFFAOYSA-N
XLogP1.74
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743533) is 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCOC2(CCCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is RLTKKTWCQNRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-2-22(19,20)18-10-11-21-15(13-18)7-5-9-17(12-15)14-6-3-4-8-16-14;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-13H2,1H3;(H,6,7).
What are the key properties of 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).