8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H31F3N4O6S — CID 66817110

IUPAC8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CC[C@@H](O)C2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H31F3N4O6S/c1-18-14-21(26(38)35-10-6-22(37)17-35)15-19(2)24(18)7-13-43(40,41)36-11-8-28(9-12-36)27(39)33-25(34-28)20-4-3-5-23(16-20)42-29(30,31)32/h3-5,7,13-16,22,37H,6,8-12,17H2,1-2H3,(H,33,34,39)/b13-7+/t22-/m1/s1
InChIKeyUAFBLNAWTGSPHE-ZCQBWMKESA-N
MW620.65 g/mol
LogP3.12
Rot. Bonds6

About 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817110) has the molecular formula C29H31F3N4O6S and a molecular weight of 620.65 g/mol. Its IUPAC name is 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817110
Molecular FormulaC29H31F3N4O6S
Molecular Weight620.65 g/mol
Exact Mass620.19
IUPAC Name8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CC[C@@H](O)C2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H31F3N4O6S/c1-18-14-21(26(38)35-10-6-22(37)17-35)15-19(2)24(18)7-13-43(40,41)36-11-8-28(9-12-36)27(39)33-25(34-28)20-4-3-5-23(16-20)42-29(30,31)32/h3-5,7,13-16,22,37H,6,8-12,17H2,1-2H3,(H,33,34,39)/b13-7+/t22-/m1/s1
InChIKeyUAFBLNAWTGSPHE-ZCQBWMKESA-N
XLogP3.12
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(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-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817110) is 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CC[C@@H](O)C2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is UAFBLNAWTGSPHE-ZCQBWMKESA-N. The full InChI is InChI=1S/C29H31F3N4O6S/c1-18-14-21(26(38)35-10-6-22(37)17-35)15-19(2)24(18)7-13-43(40,41)36-11-8-28(9-12-36)27(39)33-25(34-28)20-4-3-5-23(16-20)42-29(30,31)32/h3-5,7,13-16,22,37H,6,8-12,17H2,1-2H3,(H,33,34,39)/b13-7+/t22-/m1/s1.
What are the key properties of 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 620.65 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).