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

C28H31F4N3O6S — CID 66816141

About 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

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 (PubChem CID 66816141) has the molecular formula C28H31F4N3O6S and a molecular weight of 613.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 66816141
• Molecular Formula: C28H31F4N3O6S
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.19
• IUPAC Name: 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
• SMILES: Cc1cc(OCCC(O)CO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C28H31F4N3O6S/c1-17-13-21(41-11-5-20(37)16-36)14-18(2)22(17)6-12-42(39,40)35-9-7-27(8-10-35)26(38)33-25(34-27)19-3-4-24(29)23(15-19)28(30,31)32/h3-4,6,12-15,20,36-37H,5,7-11,16H2,1-2H3,(H,33,34,38)/b12-6+
• InChIKey: XRTXLPNKZWVMMC-WUXMJOGZSA-N
• XLogP: 3.30
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(OCCC(O)CO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O.

What is the InChIKey of 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?

The InChIKey is XRTXLPNKZWVMMC-WUXMJOGZSA-N. The full InChI is InChI=1S/C28H31F4N3O6S/c1-17-13-21(41-11-5-20(37)16-36)14-18(2)22(17)6-12-42(39,40)35-9-7-27(8-10-35)26(38)33-25(34-27)19-3-4-24(29)23(15-19)28(30,31)32/h3-4,6,12-15,20,36-37H,5,7-11,16H2,1-2H3,(H,33,34,38)/b12-6+.

What are the key properties of 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?

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 has a molecular weight of 613.63 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 66816141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).