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

C29H31F3N4O4S — CID 66816129

IUPAC8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H31F3N4O4S/c1-19-16-22(26(37)35-11-3-4-12-35)17-20(2)24(19)8-15-41(39,40)36-13-9-28(10-14-36)27(38)33-25(34-28)21-6-5-7-23(18-21)29(30,31)32/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,33,34,38)/b15-8+
InChIKeyOAKWREVQBDZMSL-OVCLIPMQSA-N
MW588.65 g/mol
LogP4.27
Rot. Bonds5

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

8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816129) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66816129
Molecular FormulaC29H31F3N4O4S
Molecular Weight588.65 g/mol
Exact Mass588.20
IUPAC Name8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H31F3N4O4S/c1-19-16-22(26(37)35-11-3-4-12-35)17-20(2)24(19)8-15-41(39,40)36-13-9-28(10-14-36)27(38)33-25(34-28)21-6-5-7-23(18-21)29(30,31)32/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,33,34,38)/b15-8+
InChIKeyOAKWREVQBDZMSL-OVCLIPMQSA-N
XLogP4.27
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[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-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[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-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816129) is 8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[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-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[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-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCCC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is OAKWREVQBDZMSL-OVCLIPMQSA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-19-16-22(26(37)35-11-3-4-12-35)17-20(2)24(19)8-15-41(39,40)36-13-9-28(10-14-36)27(38)33-25(34-28)21-6-5-7-23(18-21)29(30,31)32/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,33,34,38)/b15-8+.
What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 588.65 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).