2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C22H25F4N3O3S — CID 66817635

IUPAC2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)C=Cc1cccc(F)c1C(F)(F)F)CC2
InChIInChI=1S/C22H25F4N3O3S/c23-17-8-4-7-15(18(17)22(24,25)26)9-14-33(31,32)29-12-10-21(11-13-29)20(30)27-19(28-21)16-5-2-1-3-6-16/h4,7-9,14,16H,1-3,5-6,10-13H2,(H,27,28,30)
InChIKeyPZOJMRJXEBAULN-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.09
Rot. Bonds4

About 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817635) has the molecular formula C22H25F4N3O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817635
Molecular FormulaC22H25F4N3O3S
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)C=Cc1cccc(F)c1C(F)(F)F)CC2
InChIInChI=1S/C22H25F4N3O3S/c23-17-8-4-7-15(18(17)22(24,25)26)9-14-33(31,32)29-12-10-21(11-13-29)20(30)27-19(28-21)16-5-2-1-3-6-16/h4,7-9,14,16H,1-3,5-6,10-13H2,(H,27,28,30)
InChIKeyPZOJMRJXEBAULN-UHFFFAOYSA-N
XLogP4.09
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-8-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815914
2-cyclohexyl-8-[(E)-2-quinolin-5-ylethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66827544
8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123860607
8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 87166412
ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate
CID 89113381
2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817688
2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane
CID 162062232
2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817604
2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816398
2-cyclohexyl-8-[(E)-2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815765
2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 77171926
8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816492

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817635) is 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)C=Cc1cccc(F)c1C(F)(F)F)CC2.
What is the InChIKey of 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is PZOJMRJXEBAULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O3S/c23-17-8-4-7-15(18(17)22(24,25)26)9-14-33(31,32)29-12-10-21(11-13-29)20(30)27-19(28-21)16-5-2-1-3-6-16/h4,7-9,14,16H,1-3,5-6,10-13H2,(H,27,28,30).
What are the key properties of 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 487.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).