8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H29F3N4O6S2 — CID 159170183

About 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 159170183) has the molecular formula C29H29F3N4O6S2 and a molecular weight of 650.70 g/mol. Its IUPAC name is 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 159170183
• Molecular Formula: C29H29F3N4O6S2
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.15
• IUPAC Name: 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(S(=O)(=O)Cc2ccncc2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C29H29F3N4O6S2/c1-20-17-25(43(38,39)19-21-7-12-33-13-8-21)6-5-22(20)9-16-44(40,41)36-14-10-28(11-15-36)27(37)34-26(35-28)23-3-2-4-24(18-23)42-29(30,31)32/h2-8,12-13,17-18H,9-11,14-16,19H2,1H3,(H,34,35,37)
• InChIKey: KLOYPCYXHCTWSQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 135.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 159170183) is 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(S(=O)(=O)Cc2ccncc2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is KLOYPCYXHCTWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O6S2/c1-20-17-25(43(38,39)19-21-7-12-33-13-8-21)6-5-22(20)9-16-44(40,41)36-14-10-28(11-15-36)27(37)34-26(35-28)23-3-2-4-24(18-23)42-29(30,31)32/h2-8,12-13,17-18H,9-11,14-16,19H2,1H3,(H,34,35,37).

What are the key properties of 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 650.70 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 159170183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).