8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C32H33F4N3O6S2 — CID 70933220

About 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 70933220) has the molecular formula C32H33F4N3O6S2 and a molecular weight of 695.76 g/mol. Its IUPAC name is 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 70933220
• Molecular Formula: C32H33F4N3O6S2
• Molecular Weight: 695.76 g/mol
• Exact Mass: 695.17
• IUPAC Name: 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(OCCC2COC(C)(C)O2)ccc1-c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(F)c(C(F)(F)F)c2)NC3=O)s1
• InChI: InChI=1S/C32H33F4N3O6S2/c1-19-16-21(43-15-10-22-18-44-30(2,3)45-22)5-6-23(19)26-8-9-27(46-26)47(41,42)39-13-11-31(12-14-39)29(40)37-28(38-31)20-4-7-25(33)24(17-20)32(34,35)36/h4-9,16-17,22H,10-15,18H2,1-3H3,(H,37,38,40)
• InChIKey: GPJXTFFAHYSEFJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 70933220) is 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]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-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(OCCC2COC(C)(C)O2)ccc1-c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(F)c(C(F)(F)F)c2)NC3=O)s1.

What is the InChIKey of 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is GPJXTFFAHYSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N3O6S2/c1-19-16-21(43-15-10-22-18-44-30(2,3)45-22)5-6-23(19)26-8-9-27(46-26)47(41,42)39-13-11-31(12-14-39)29(40)37-28(38-31)20-4-7-25(33)24(17-20)32(34,35)36/h4-9,16-17,22H,10-15,18H2,1-3H3,(H,37,38,40).

What are the key properties of 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 695.76 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]thiophen-2-yl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 70933220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).