3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

C25H24F4N4O5S — CID 66817557

About 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (PubChem CID 66817557) has the molecular formula C25H24F4N4O5S and a molecular weight of 568.55 g/mol. Its IUPAC name is 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
• PubChem CID: 66817557
• Molecular Formula: C25H24F4N4O5S
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.14
• IUPAC Name: 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
• SMILES: CN(C)C(=O)c1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(F)c1
• InChI: InChI=1S/C25H24F4N4O5S/c1-32(2)22(34)18-7-6-16(20(26)15-18)8-13-39(36,37)33-11-9-24(10-12-33)23(35)30-21(31-24)17-4-3-5-19(14-17)38-25(27,28)29/h3-8,13-15H,9-12H2,1-2H3,(H,30,31,35)/b13-8+
• InChIKey: KBYQDYPQDMIYQY-MDWZMJQESA-N
• XLogP: 3.14
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The IUPAC name of 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (CID 66817557) is 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.

What is the SMILES notation for 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The canonical SMILES for 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is CN(C)C(=O)c1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(F)c1.

What is the InChIKey of 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The InChIKey is KBYQDYPQDMIYQY-MDWZMJQESA-N. The full InChI is InChI=1S/C25H24F4N4O5S/c1-32(2)22(34)18-7-6-16(20(26)15-18)8-13-39(36,37)33-11-9-24(10-12-33)23(35)30-21(31-24)17-4-3-5-19(14-17)38-25(27,28)29/h3-8,13-15H,9-12H2,1-2H3,(H,30,31,35)/b13-8+.

What are the key properties of 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide has a molecular weight of 568.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is sourced from PubChem (CID 66817557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).