9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H24F3N3O5S — CID 171695571

IUPAC9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-22(19,20)18-8-5-15(6-9-18)13-17(10-11-21-15)12-14-4-2-3-7-16-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-13H2,1H3;(H,6,7)
InChIKeyAMGLKHSVGZOFPF-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.34
Rot. Bonds3

About 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 171695571) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID171695571
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-22(19,20)18-8-5-15(6-9-18)13-17(10-11-21-15)12-14-4-2-3-7-16-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-13H2,1H3;(H,6,7)
InChIKeyAMGLKHSVGZOFPF-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849181
9-(pyridin-2-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696570
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
4-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697207
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855463

Frequently Asked Questions

What is the IUPAC name of 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 171695571) is 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is AMGLKHSVGZOFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-22(19,20)18-8-5-15(6-9-18)13-17(10-11-21-15)12-14-4-2-3-7-16-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-13H2,1H3;(H,6,7).
What are the key properties of 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).