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

C33H46F4N4O5S — CID 66817188

About 8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817188) has the molecular formula C33H46F4N4O5S and a molecular weight of 686.81 g/mol. Its IUPAC name is 8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66817188
• Molecular Formula: C33H46F4N4O5S
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.31
• IUPAC Name: 8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
• InChI: InChI=1S/C33H46F4N4O5S/c1-22-19-26(29(42)40-14-10-31(44,21-34)11-15-40)20-23(2)27(22)8-18-47(45,46)41-16-12-32(13-17-41)30(43)38-28(39-32)25-5-3-24(4-6-25)7-9-33(35,36)37/h19-20,24-25,44H,3-18,21H2,1-2H3,(H,38,39,43)
• InChIKey: HJWCMMPUJPEWCU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817188) is 8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(O)(CF)CC2)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-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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 HJWCMMPUJPEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F4N4O5S/c1-22-19-26(29(42)40-14-10-31(44,21-34)11-15-40)20-23(2)27(22)8-18-47(45,46)41-16-12-32(13-17-41)30(43)38-28(39-32)25-5-3-24(4-6-25)7-9-33(35,36)37/h19-20,24-25,44H,3-18,21H2,1-2H3,(H,38,39,43).

What are the key properties of 8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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 686.81 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-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 66817188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).