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

C31H34F4N4O5S — CID 66816512

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

2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816512) has the molecular formula C31H34F4N4O5S and a molecular weight of 650.70 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66816512
• Molecular Formula: C31H34F4N4O5S
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.22
• IUPAC Name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(C(=O)N2CCC(CO)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C31H34F4N4O5S/c1-19-15-23(28(41)38-10-5-21(18-40)6-11-38)16-20(2)24(19)7-14-45(43,44)39-12-8-30(9-13-39)29(42)36-27(37-30)22-3-4-26(32)25(17-22)31(33,34)35/h3-4,7,14-17,21,40H,5-6,8-13,18H2,1-2H3,(H,36,37,42)/b14-7+
• InChIKey: UEPGMBUUIIAIJU-VGOFMYFVSA-N
• XLogP: 4.02
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816512) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

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

The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(CO)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O.

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

The InChIKey is UEPGMBUUIIAIJU-VGOFMYFVSA-N. The full InChI is InChI=1S/C31H34F4N4O5S/c1-19-15-23(28(41)38-10-5-21(18-40)6-11-38)16-20(2)24(19)7-14-45(43,44)39-12-8-30(9-13-39)29(42)36-27(37-30)22-3-4-26(32)25(17-22)31(33,34)35/h3-4,7,14-17,21,40H,5-6,8-13,18H2,1-2H3,(H,36,37,42)/b14-7+.

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

2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 650.70 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).