3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione

C27H27F4N5O5S — CID 66817949

IUPAC3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione
SMILESCc1cc(N2C(=O)CNC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C27H27F4N5O5S/c1-15-11-18(36-22(37)14-32-25(36)39)12-16(2)19(15)5-10-42(40,41)35-8-6-26(7-9-35)24(38)33-23(34-26)17-3-4-21(28)20(13-17)27(29,30)31/h3-4,11-13H,5-10,14H2,1-2H3,(H,32,39)(H,33,34,38)
InChIKeyYOGHASYKTPWBDK-UHFFFAOYSA-N
MW609.60 g/mol
LogP2.80
Rot. Bonds6

About 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione

3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione (PubChem CID 66817949) has the molecular formula C27H27F4N5O5S and a molecular weight of 609.60 g/mol. Its IUPAC name is 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione
PubChem CID66817949
Molecular FormulaC27H27F4N5O5S
Molecular Weight609.60 g/mol
Exact Mass609.17
IUPAC Name3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione
SMILESCc1cc(N2C(=O)CNC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C27H27F4N5O5S/c1-15-11-18(36-22(37)14-32-25(36)39)12-16(2)19(15)5-10-42(40,41)35-8-6-26(7-9-35)24(38)33-23(34-26)17-3-4-21(28)20(13-17)27(29,30)31/h3-4,11-13H,5-10,14H2,1-2H3,(H,32,39)(H,33,34,38)
InChIKeyYOGHASYKTPWBDK-UHFFFAOYSA-N
XLogP2.80
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.60
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione (CID 66817949) is 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione is Cc1cc(N2C(=O)CNC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione?
The InChIKey is YOGHASYKTPWBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O5S/c1-15-11-18(36-22(37)14-32-25(36)39)12-16(2)19(15)5-10-42(40,41)35-8-6-26(7-9-35)24(38)33-23(34-26)17-3-4-21(28)20(13-17)27(29,30)31/h3-4,11-13H,5-10,14H2,1-2H3,(H,32,39)(H,33,34,38).
What are the key properties of 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione?
3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione has a molecular weight of 609.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 66817949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).