8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C31H35F3N4O6S — CID 66817311

IUPAC8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
InChIInChI=1S/C31H35F3N4O6S/c1-20-18-23(27(39)37-13-9-29(3,41)10-14-37)19-21(2)25(20)8-17-45(42,43)38-15-11-30(12-16-38)28(40)35-26(36-30)22-4-6-24(7-5-22)44-31(32,33)34/h4-8,17-19,41H,9-16H2,1-3H3,(H,35,36,40)
InChIKeyRFZYGXPURYEVNL-UHFFFAOYSA-N
MW648.70 g/mol
LogP3.90
Rot. Bonds6

About 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817311) has the molecular formula C31H35F3N4O6S and a molecular weight of 648.70 g/mol. Its IUPAC name is 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817311
Molecular FormulaC31H35F3N4O6S
Molecular Weight648.70 g/mol
Exact Mass648.22
IUPAC Name8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
InChIInChI=1S/C31H35F3N4O6S/c1-20-18-23(27(39)37-13-9-29(3,41)10-14-37)19-21(2)25(20)8-17-45(42,43)38-15-11-30(12-16-38)28(40)35-26(36-30)22-4-6-24(7-5-22)44-31(32,33)34/h4-8,17-19,41H,9-16H2,1-3H3,(H,35,36,40)
InChIKeyRFZYGXPURYEVNL-UHFFFAOYSA-N
XLogP3.90
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.70
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817311) is 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O.
What is the InChIKey of 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is RFZYGXPURYEVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O6S/c1-20-18-23(27(39)37-13-9-29(3,41)10-14-37)19-21(2)25(20)8-17-45(42,43)38-15-11-30(12-16-38)28(40)35-26(36-30)22-4-6-24(7-5-22)44-31(32,33)34/h4-8,17-19,41H,9-16H2,1-3H3,(H,35,36,40).
What are the key properties of 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 648.70 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).