8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C32H38F2N4O6S — CID 89113969

About 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 89113969) has the molecular formula C32H38F2N4O6S and a molecular weight of 649.77 g/mol. Its IUPAC name is 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 89113969
• Molecular Formula: C32H38F2N4O6S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.28
• IUPAC Name: 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: [2H]C([2H])([2H])C([2H])([2H])Oc1cc(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(C(=O)N5CCC(O)(CF)CC5)cc4C)CC3)C(=O)N2)ccc1F
• InChI: InChI=1S/C32H38F2N4O6S/c1-4-44-27-19-23(5-6-26(27)34)28-35-30(40)32(36-28)10-14-38(15-11-32)45(42,43)16-7-25-21(2)17-24(18-22(25)3)29(39)37-12-8-31(41,20-33)9-13-37/h5-7,16-19,41H,4,8-15,20H2,1-3H3,(H,35,36,40)/b16-7+/i1D3,4D2
• InChIKey: QGEHSEKRLCBOEZ-CFZJYQMZSA-N
• XLogP: 3.49
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 89113969) is 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is [2H]C([2H])([2H])C([2H])([2H])Oc1cc(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(C(=O)N5CCC(O)(CF)CC5)cc4C)CC3)C(=O)N2)ccc1F.

What is the InChIKey of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is QGEHSEKRLCBOEZ-CFZJYQMZSA-N. The full InChI is InChI=1S/C32H38F2N4O6S/c1-4-44-27-19-23(5-6-26(27)34)28-35-30(40)32(36-28)10-14-38(15-11-32)45(42,43)16-7-25-21(2)17-24(18-22(25)3)29(39)37-12-8-31(41,20-33)9-13-37/h5-7,16-19,41H,4,8-15,20H2,1-3H3,(H,35,36,40)/b16-7+/i1D3,4D2.

What are the key properties of 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 649.77 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 89113969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).