5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C17H15F6N3O3S — CID 155681877

IUPAC5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC2(CC1)C(c1nc(-c3ccc(F)cc3C(F)(F)F)no1)C2(F)F
InChIInChI=1S/C17H15F6N3O3S/c1-30(27,28)26-6-4-15(5-7-26)12(16(15,19)20)14-24-13(25-29-14)10-3-2-9(18)8-11(10)17(21,22)23/h2-3,8,12H,4-7H2,1H3
InChIKeyVWHCORMJOGNJKR-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.67
Rot. Bonds3

About 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 155681877) has the molecular formula C17H15F6N3O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID155681877
Molecular FormulaC17H15F6N3O3S
Molecular Weight455.38 g/mol
Exact Mass455.07
IUPAC Name5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC2(CC1)C(c1nc(-c3ccc(F)cc3C(F)(F)F)no1)C2(F)F
InChIInChI=1S/C17H15F6N3O3S/c1-30(27,28)26-6-4-15(5-7-26)12(16(15,19)20)14-24-13(25-29-14)10-3-2-9(18)8-11(10)17(21,22)23/h2-3,8,12H,4-7H2,1H3
InChIKeyVWHCORMJOGNJKR-UHFFFAOYSA-N
XLogP3.67
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole
CID 155681898
(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octane-6-sulfonamide
CID 155681807
N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
CID 155681999
(1R)-1-[3-(2-cyclopropylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide
CID 155681952
(1R)-1-[3-(3-cyclopropyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide
CID 155682012
3-(2-chloro-4-fluorophenyl)-5-[1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 44578143
3-(2-methylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99130325
3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-pyrazin-2-yl-1,2,4-oxadiazole
CID 100695116
4-[(1S,3S)-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 130448696
3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99964220
4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
CID 91101131
5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide
CID 163420921

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 155681877) is 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CS(=O)(=O)N1CCC2(CC1)C(c1nc(-c3ccc(F)cc3C(F)(F)F)no1)C2(F)F.
What is the InChIKey of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is VWHCORMJOGNJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O3S/c1-30(27,28)26-6-4-15(5-7-26)12(16(15,19)20)14-24-13(25-29-14)10-3-2-9(18)8-11(10)17(21,22)23/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 455.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155681877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).