(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid

C17H23F4N3O6S — CID 155830180

IUPAC(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN3O4S.C2HF3O2/c1-18(2)24(20,21)19-8-4-6-15(11-19)9-12(10-22-15)23-14-13(16)5-3-7-17-14;3-2(4,5)1(6)7/h3,5,7,12H,4,6,8-11H2,1-2H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyYCOOPSVNGZUZNH-NXCSSKFKSA-N
MW473.45 g/mol
LogP1.66
Rot. Bonds4

About (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid

(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155830180) has the molecular formula C17H23F4N3O6S and a molecular weight of 473.45 g/mol. Its IUPAC name is (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155830180
Molecular FormulaC17H23F4N3O6S
Molecular Weight473.45 g/mol
Exact Mass473.12
IUPAC Name(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN3O4S.C2HF3O2/c1-18(2)24(20,21)19-8-4-6-15(11-19)9-12(10-22-15)23-14-13(16)5-3-7-17-14;3-2(4,5)1(6)7/h3,5,7,12H,4,6,8-11H2,1-2H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyYCOOPSVNGZUZNH-NXCSSKFKSA-N
XLogP1.66
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824461
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022408
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837773
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171695459
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021767
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97477596
1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one
CID 155875338
N,N-dimethyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-sulfonamide;2,2,2-trifluoroacetic acid
CID 155852804
(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155825530
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854271
[3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842871
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155837869

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid (CID 155830180) is (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YCOOPSVNGZUZNH-NXCSSKFKSA-N. The full InChI is InChI=1S/C15H22FN3O4S.C2HF3O2/c1-18(2)24(20,21)19-8-4-6-15(11-19)9-12(10-22-15)23-14-13(16)5-3-7-17-14;3-2(4,5)1(6)7/h3,5,7,12H,4,6,8-11H2,1-2H3;(H,6,7)/t12-,15-;/m0./s1.
What are the key properties of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid?
(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).