[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

C21H20F4N4O6S — CID 162609034

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2CC3(CCN(C(=O)OCc4ccc(OC(F)(F)F)cc4F)C3)C2)cn1
InChIInChI=1S/C21H20F4N4O6S/c22-16-7-15(35-21(23,24)25)3-1-14(16)9-34-19(31)28-6-5-20(10-28)11-29(12-20)18(30)13-2-4-17(27-8-13)36(26,32)33/h1-4,7-8H,5-6,9-12H2,(H2,26,32,33)
InChIKeyNIKUXIQDWYBIJN-UHFFFAOYSA-N
MW532.47 g/mol
LogP2.25
Rot. Bonds5

About [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 162609034) has the molecular formula C21H20F4N4O6S and a molecular weight of 532.47 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
PubChem CID162609034
Molecular FormulaC21H20F4N4O6S
Molecular Weight532.47 g/mol
Exact Mass532.10
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2CC3(CCN(C(=O)OCc4ccc(OC(F)(F)F)cc4F)C3)C2)cn1
InChIInChI=1S/C21H20F4N4O6S/c22-16-7-15(35-21(23,24)25)3-1-14(16)9-34-19(31)28-6-5-20(10-28)11-29(12-20)18(30)13-2-4-17(27-8-13)36(26,32)33/h1-4,7-8H,5-6,9-12H2,(H2,26,32,33)
InChIKeyNIKUXIQDWYBIJN-UHFFFAOYSA-N
XLogP2.25
TPSA132.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953944
[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 148927477
4-[2-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 123361103
2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
CID 163769932
[4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86299096
[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 175115667
butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175893129
(4-chloro-3-fluorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72715526
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629412
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 162609034) is [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is NS(=O)(=O)c1ccc(C(=O)N2CC3(CCN(C(=O)OCc4ccc(OC(F)(F)F)cc4F)C3)C2)cn1.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The InChIKey is NIKUXIQDWYBIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O6S/c22-16-7-15(35-21(23,24)25)3-1-14(16)9-34-19(31)28-6-5-20(10-28)11-29(12-20)18(30)13-2-4-17(27-8-13)36(26,32)33/h1-4,7-8H,5-6,9-12H2,(H2,26,32,33).
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 532.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 162609034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).