N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C18H24F3N3O6S — CID 155825972

IUPACN-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(C(=O)c1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O4S.C2HF3O2/c1-24(21,22)18-14-12-23-10-6-16(14)4-8-19(9-5-16)15(20)13-3-2-7-17-11-13;3-2(4,5)1(6)7/h2-3,7,11,14,18H,4-6,8-10,12H2,1H3;(H,6,7)
InChIKeyFPLSTGFCVPDIBG-UHFFFAOYSA-N
MW467.47 g/mol
LogP1.28
Rot. Bonds3

About N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155825972) has the molecular formula C18H24F3N3O6S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155825972
Molecular FormulaC18H24F3N3O6S
Molecular Weight467.47 g/mol
Exact Mass467.13
IUPAC NameN-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(C(=O)c1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O4S.C2HF3O2/c1-24(21,22)18-14-12-23-10-6-16(14)4-8-19(9-5-16)15(20)13-3-2-7-17-11-13;3-2(4,5)1(6)7/h2-3,7,11,14,18H,4-6,8-10,12H2,1H3;(H,6,7)
InChIKeyFPLSTGFCVPDIBG-UHFFFAOYSA-N
XLogP1.28
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155834459
N-[(5S)-9-(5-methylfuran-2-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97486654
N-[6-(pyridine-3-carbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
CID 98897052
6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137379
N-[7-(5-methylpyridine-3-carbonyl)-7-azaspiro[3.5]nonan-2-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866198
[2-(oxolan-3-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155832394
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
2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836455
N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97483403
N-methyl-2-[1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155847775
1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155858043
N-methyl-2-[1'-(pyridine-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155843975

Frequently Asked Questions

What is the IUPAC name of N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155825972) is N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC1COCCC12CCN(C(=O)c1cccnc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FPLSTGFCVPDIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S.C2HF3O2/c1-24(21,22)18-14-12-23-10-6-16(14)4-8-19(9-5-16)15(20)13-3-2-7-17-11-13;3-2(4,5)1(6)7/h2-3,7,11,14,18H,4-6,8-10,12H2,1H3;(H,6,7).
What are the key properties of N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.47 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).