10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C16H22F3N3O5S — CID 118743873

IUPAC10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-21(18,19)17-8-9-20-12-14(11-17)5-7-16(10-14)13-4-2-3-6-15-13;3-2(4,5)1(6)7/h2-4,6H,5,7-12H2,1H3;(H,6,7)
InChIKeyCNFOJZFOXHUUOF-UHFFFAOYSA-N
MW425.43 g/mol
LogP1.20
Rot. Bonds2

About 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743873) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743873
Molecular FormulaC16H22F3N3O5S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Name10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-21(18,19)17-8-9-20-12-14(11-17)5-7-16(10-14)13-4-2-3-6-15-13;3-2(4,5)1(6)7/h2-4,6H,5,7-12H2,1H3;(H,6,7)
InChIKeyCNFOJZFOXHUUOF-UHFFFAOYSA-N
XLogP1.20
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 118743873) is 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is CNFOJZFOXHUUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.C2HF3O2/c1-21(18,19)17-8-9-20-12-14(11-17)5-7-16(10-14)13-4-2-3-6-15-13;3-2(4,5)1(6)7/h2-4,6H,5,7-12H2,1H3;(H,6,7).
What are the key properties of 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 425.43 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).