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

C29H30F4N4O5S — CID 66817927

IUPAC8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(F)C2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H30F4N4O5S/c1-18-14-21(26(38)36-10-6-22(30)17-36)15-19(2)24(18)7-13-43(40,41)37-11-8-28(9-12-37)27(39)34-25(35-28)20-4-3-5-23(16-20)42-29(31,32)33/h3-5,7,13-16,22H,6,8-12,17H2,1-2H3,(H,34,35,39)
InChIKeyJMBWDUPFVVALLT-UHFFFAOYSA-N
MW622.64 g/mol
LogP4.10
Rot. Bonds6

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

8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817927) has the molecular formula C29H30F4N4O5S and a molecular weight of 622.64 g/mol. Its IUPAC name is 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817927
Molecular FormulaC29H30F4N4O5S
Molecular Weight622.64 g/mol
Exact Mass622.19
IUPAC Name8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(F)C2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H30F4N4O5S/c1-18-14-21(26(38)36-10-6-22(30)17-36)15-19(2)24(18)7-13-43(40,41)37-11-8-28(9-12-37)27(39)34-25(35-28)20-4-3-5-23(16-20)42-29(31,32)33/h3-5,7,13-16,22H,6,8-12,17H2,1-2H3,(H,34,35,39)
InChIKeyJMBWDUPFVVALLT-UHFFFAOYSA-N
XLogP4.10
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.64
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-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-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817927) is 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(F)C2)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JMBWDUPFVVALLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O5S/c1-18-14-21(26(38)36-10-6-22(30)17-36)15-19(2)24(18)7-13-43(40,41)37-11-8-28(9-12-37)27(39)34-25(35-28)20-4-3-5-23(16-20)42-29(31,32)33/h3-5,7,13-16,22H,6,8-12,17H2,1-2H3,(H,34,35,39).
What are the key properties of 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 622.64 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).