8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H32F3N5O5S — CID 66815869

About 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815869) has the molecular formula C28H32F3N5O5S and a molecular weight of 607.66 g/mol. Its IUPAC name is 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66815869
• Molecular Formula: C28H32F3N5O5S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.21
• IUPAC Name: 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(N2CCN(CCO)C2=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C28H32F3N5O5S/c1-19-17-23(36-13-12-34(14-15-37)26(36)39)6-5-20(19)7-16-42(40,41)35-10-8-27(9-11-35)25(38)32-24(33-27)21-3-2-4-22(18-21)28(29,30)31/h2-6,17-18,37H,7-16H2,1H3,(H,32,33,38)
• InChIKey: VUQYHVUBGOZFAZ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 122.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815869) is 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(N2CCN(CCO)C2=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is VUQYHVUBGOZFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5S/c1-19-17-23(36-13-12-34(14-15-37)26(36)39)6-5-20(19)7-16-42(40,41)35-10-8-27(9-11-35)25(38)32-24(33-27)21-3-2-4-22(18-21)28(29,30)31/h2-6,17-18,37H,7-16H2,1H3,(H,32,33,38).

What are the key properties of 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 607.66 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).