8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H42F3N3O6S — CID 66817665

About 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817665) has the molecular formula C29H42F3N3O6S and a molecular weight of 617.73 g/mol. Its IUPAC name is 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66817665
• Molecular Formula: C29H42F3N3O6S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.27
• IUPAC Name: 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(OCC(O)CO)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
• InChI: InChI=1S/C29H42F3N3O6S/c1-19-15-24(41-18-23(37)17-36)16-20(2)25(19)8-14-42(39,40)35-12-10-28(11-13-35)27(38)33-26(34-28)22-5-3-21(4-6-22)7-9-29(30,31)32/h15-16,21-23,36-37H,3-14,17-18H2,1-2H3,(H,33,34,38)
• InChIKey: IZDJLWRINWZRTJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817665) is 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(OCC(O)CO)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.

What is the InChIKey of 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is IZDJLWRINWZRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N3O6S/c1-19-15-24(41-18-23(37)17-36)16-20(2)25(19)8-14-42(39,40)35-12-10-28(11-13-35)27(38)33-26(34-28)22-5-3-21(4-6-22)7-9-29(30,31)32/h15-16,21-23,36-37H,3-14,17-18H2,1-2H3,(H,33,34,38).

What are the key properties of 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 617.73 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).