8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C33H38F4N4O6S — CID 89113953

IUPAC8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(C(=O)N5CCC(O)(CF)CC5)cc4C)CC3)C(=O)N2)cc1C(F)(F)F
InChIInChI=1S/C33H38F4N4O6S/c1-4-47-27-6-5-23(19-26(27)33(35,36)37)28-38-30(43)32(39-28)10-14-41(15-11-32)48(45,46)16-7-25-21(2)17-24(18-22(25)3)29(42)40-12-8-31(44,20-34)9-13-40/h5-7,16-19,44H,4,8-15,20H2,1-3H3,(H,38,39,43)/b16-7+/i1D3,4D2
InChIKeyFSKVUJPKDPJMSY-CFZJYQMZSA-N
MW699.78 g/mol
LogP4.37
Rot. Bonds9

About 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 89113953) has the molecular formula C33H38F4N4O6S and a molecular weight of 699.78 g/mol. Its IUPAC name is 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID89113953
Molecular FormulaC33H38F4N4O6S
Molecular Weight699.78 g/mol
Exact Mass699.28
IUPAC Name8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(C(=O)N5CCC(O)(CF)CC5)cc4C)CC3)C(=O)N2)cc1C(F)(F)F
InChIInChI=1S/C33H38F4N4O6S/c1-4-47-27-6-5-23(19-26(27)33(35,36)37)28-38-30(43)32(39-28)10-14-41(15-11-32)48(45,46)16-7-25-21(2)17-24(18-22(25)3)29(42)40-12-8-31(44,20-34)9-13-40/h5-7,16-19,44H,4,8-15,20H2,1-3H3,(H,38,39,43)/b16-7+/i1D3,4D2
InChIKeyFSKVUJPKDPJMSY-CFZJYQMZSA-N
XLogP4.37
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.78
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 89113969
2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818071
8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123557862
8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817737
2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816512
8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816129
8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817311
2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817159
1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
CID 77192736
8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 87166751
2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817810
8-[(E)-2-[4-(3,4-dihydroxybutoxy)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816141

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 89113953) is 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is [2H]C([2H])([2H])C([2H])([2H])Oc1ccc(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(C(=O)N5CCC(O)(CF)CC5)cc4C)CC3)C(=O)N2)cc1C(F)(F)F.
What is the InChIKey of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is FSKVUJPKDPJMSY-CFZJYQMZSA-N. The full InChI is InChI=1S/C33H38F4N4O6S/c1-4-47-27-6-5-23(19-26(27)33(35,36)37)28-38-30(43)32(39-28)10-14-41(15-11-32)48(45,46)16-7-25-21(2)17-24(18-22(25)3)29(42)40-12-8-31(44,20-34)9-13-40/h5-7,16-19,44H,4,8-15,20H2,1-3H3,(H,38,39,43)/b16-7+/i1D3,4D2.
What are the key properties of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 699.78 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 89113953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).