2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate

C30H32F4N4O4S — CID 89114365

About 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate

2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate (PubChem CID 89114365) has the molecular formula C30H32F4N4O4S and a molecular weight of 620.67 g/mol. Its IUPAC name is 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate
• PubChem CID: 89114365
• Molecular Formula: C30H32F4N4O4S
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.21
• IUPAC Name: 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate
• SMILES: CC(=O)OCCN(C(C)=O)c1cc(C)c(/C=C/SN2CCC3(CC2)N=C(c2ccc(F)c(C(F)(F)F)c2)NC3=O)c(C)c1
• InChI: InChI=1S/C30H32F4N4O4S/c1-18-15-23(38(20(3)39)12-13-42-21(4)40)16-19(2)24(18)7-14-43-37-10-8-29(9-11-37)28(41)35-27(36-29)22-5-6-26(31)25(17-22)30(32,33)34/h5-7,14-17H,8-13H2,1-4H3,(H,35,36,41)/b14-7+
• InChIKey: ZBJAZTMWOISXQC-VGOFMYFVSA-N
• XLogP: 5.41
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate?

The IUPAC name of 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate (CID 89114365) is 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate.

What is the SMILES notation for 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate?

The canonical SMILES for 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate is CC(=O)OCCN(C(C)=O)c1cc(C)c(/C=C/SN2CCC3(CC2)N=C(c2ccc(F)c(C(F)(F)F)c2)NC3=O)c(C)c1.

What is the InChIKey of 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate?

The InChIKey is ZBJAZTMWOISXQC-VGOFMYFVSA-N. The full InChI is InChI=1S/C30H32F4N4O4S/c1-18-15-23(38(20(3)39)12-13-42-21(4)40)16-19(2)24(18)7-14-43-37-10-8-29(9-11-37)28(41)35-27(36-29)22-5-6-26(31)25(17-22)30(32,33)34/h5-7,14-17H,8-13H2,1-4H3,(H,35,36,41)/b14-7+.

What are the key properties of 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate?

2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate has a molecular weight of 620.67 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-acetyl-4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfanyl]ethenyl]-3,5-dimethylanilino]ethyl acetate is sourced from PubChem (CID 89114365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).