2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H37F2N5O5S — CID 123683168

About 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123683168) has the molecular formula C28H37F2N5O5S and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 123683168
• Molecular Formula: C28H37F2N5O5S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.25
• IUPAC Name: 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(-n2c(O)c[nH]c2=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)F)CC1)NC2=O
• InChI: InChI=1S/C28H37F2N5O5S/c1-18-16-22(35-24(36)17-31-27(35)38)8-7-20(18)10-15-41(39,40)34-13-11-28(12-14-34)26(37)32-25(33-28)21-5-2-19(3-6-21)4-9-23(29)30/h7-8,16-17,19,21,23,36H,2-6,9-15H2,1H3,(H,31,38)(H,32,33,37)
• InChIKey: KWGYQPRKQIEGOR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 136.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123683168) is 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(-n2c(O)c[nH]c2=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)F)CC1)NC2=O.

What is the InChIKey of 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is KWGYQPRKQIEGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O5S/c1-18-16-22(35-24(36)17-31-27(35)38)8-7-20(18)10-15-41(39,40)34-13-11-28(12-14-34)26(37)32-25(33-28)21-5-2-19(3-6-21)4-9-23(29)30/h7-8,16-17,19,21,23,36H,2-6,9-15H2,1H3,(H,31,38)(H,32,33,37).

What are the key properties of 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 593.70 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,3-difluoropropyl)cyclohexyl]-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123683168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).