3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C28H36F3N5O5S — CID 66817931

About 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 66817931) has the molecular formula C28H36F3N5O5S and a molecular weight of 611.69 g/mol. Its IUPAC name is 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 66817931
• Molecular Formula: C28H36F3N5O5S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.24
• IUPAC Name: 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• SMILES: CCCCCCCCCC1=NC2(CCN(S(=O)(=O)/C=C/c3ccc(N4C(=O)CNC4=O)cc3C(F)(F)F)CC2)C(=O)N1
• InChI: InChI=1S/C28H36F3N5O5S/c1-2-3-4-5-6-7-8-9-23-33-25(38)27(34-23)13-15-35(16-14-27)42(40,41)17-12-20-10-11-21(18-22(20)28(29,30)31)36-24(37)19-32-26(36)39/h10-12,17-18H,2-9,13-16,19H2,1H3,(H,32,39)(H,33,34,38)/b17-12+
• InChIKey: GGKWPRXBCRBRCK-SFQUDFHCSA-N
• XLogP: 4.57
• TPSA: 128.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 66817931) is 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CCCCCCCCCC1=NC2(CCN(S(=O)(=O)/C=C/c3ccc(N4C(=O)CNC4=O)cc3C(F)(F)F)CC2)C(=O)N1.

What is the InChIKey of 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The InChIKey is GGKWPRXBCRBRCK-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H36F3N5O5S/c1-2-3-4-5-6-7-8-9-23-33-25(38)27(34-23)13-15-35(16-14-27)42(40,41)17-12-20-10-11-21(18-22(20)28(29,30)31)36-24(37)19-32-26(36)39/h10-12,17-18H,2-9,13-16,19H2,1H3,(H,32,39)(H,33,34,38)/b17-12+.

What are the key properties of 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 611.69 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 66817931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).