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

C30H30F4N4O5S — CID 66817737

IUPAC8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(=O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C30H30F4N4O5S/c1-18-15-21(27(40)37-10-5-22(39)6-11-37)16-19(2)23(18)7-14-44(42,43)38-12-8-29(9-13-38)28(41)35-26(36-29)20-3-4-25(31)24(17-20)30(32,33)34/h3-4,7,14-17H,5-6,8-13H2,1-2H3,(H,35,36,41)/b14-7+
InChIKeyMNUIHYBRPOEEKQ-VGOFMYFVSA-N
MW634.65 g/mol
LogP3.98
Rot. Bonds5

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

8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817737) has the molecular formula C30H30F4N4O5S and a molecular weight of 634.65 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817737
Molecular FormulaC30H30F4N4O5S
Molecular Weight634.65 g/mol
Exact Mass634.19
IUPAC Name8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(=O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C30H30F4N4O5S/c1-18-15-21(27(40)37-10-5-22(39)6-11-37)16-19(2)23(18)7-14-44(42,43)38-12-8-29(9-13-38)28(41)35-26(36-29)20-3-4-25(31)24(17-20)30(32,33)34/h3-4,7,14-17H,5-6,8-13H2,1-2H3,(H,35,36,41)/b14-7+
InChIKeyMNUIHYBRPOEEKQ-VGOFMYFVSA-N
XLogP3.98
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)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-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817737) is 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(=O)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 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is MNUIHYBRPOEEKQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C30H30F4N4O5S/c1-18-15-21(27(40)37-10-5-22(39)6-11-37)16-19(2)23(18)7-14-44(42,43)38-12-8-29(9-13-38)28(41)35-26(36-29)20-3-4-25(31)24(17-20)30(32,33)34/h3-4,7,14-17H,5-6,8-13H2,1-2H3,(H,35,36,41)/b14-7+.
What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 634.65 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).