N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide

C28H31F3N4O5S — CID 66816808

About N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide

N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide (PubChem CID 66816808) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide
• PubChem CID: 66816808
• Molecular Formula: C28H31F3N4O5S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.20
• IUPAC Name: N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide
• SMILES: CC(=O)N(c1ccc(C=CS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1)C(C)C
• InChI: InChI=1S/C28H31F3N4O5S/c1-18(2)35(20(4)36)23-9-8-21(19(3)16-23)10-15-41(38,39)34-13-11-27(12-14-34)26(37)32-25(33-27)22-6-5-7-24(17-22)40-28(29,30)31/h5-10,15-18H,11-14H2,1-4H3,(H,32,33,37)
• InChIKey: IZFGOMPBIZBEQX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide (CID 66816808) is N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide.

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

The canonical SMILES for N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide is CC(=O)N(c1ccc(C=CS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1)C(C)C.

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

The InChIKey is IZFGOMPBIZBEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-18(2)35(20(4)36)23-9-8-21(19(3)16-23)10-15-41(38,39)34-13-11-27(12-14-34)26(37)32-25(33-27)22-6-5-7-24(17-22)40-28(29,30)31/h5-10,15-18H,11-14H2,1-4H3,(H,32,33,37).

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

N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide has a molecular weight of 592.64 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 66816808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).