8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C27H29F4N3O6S — CID 66818128

IUPAC8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(OCC(O)CO)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1F)NC2=O
InChIInChI=1S/C27H29F4N3O6S/c1-16-12-19(40-15-18(36)14-35)13-17(2)20(16)6-11-41(38,39)34-9-7-26(8-10-34)25(37)32-24(33-26)21-4-3-5-22(23(21)28)27(29,30)31/h3-6,11-13,18,35-36H,7-10,14-15H2,1-2H3,(H,32,33,37)
InChIKeyWZCXJNDPGZMSRB-UHFFFAOYSA-N
MW599.60 g/mol
LogP2.91
Rot. Bonds8

About 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66818128) has the molecular formula C27H29F4N3O6S and a molecular weight of 599.60 g/mol. Its IUPAC name is 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66818128
Molecular FormulaC27H29F4N3O6S
Molecular Weight599.60 g/mol
Exact Mass599.17
IUPAC Name8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(OCC(O)CO)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1F)NC2=O
InChIInChI=1S/C27H29F4N3O6S/c1-16-12-19(40-15-18(36)14-35)13-17(2)20(16)6-11-41(38,39)34-9-7-26(8-10-34)25(37)32-24(33-26)21-4-3-5-22(23(21)28)27(29,30)31/h3-6,11-13,18,35-36H,7-10,14-15H2,1-2H3,(H,32,33,37)
InChIKeyWZCXJNDPGZMSRB-UHFFFAOYSA-N
XLogP2.91
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-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-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66818128) is 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(OCC(O)CO)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1F)NC2=O.
What is the InChIKey of 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is WZCXJNDPGZMSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O6S/c1-16-12-19(40-15-18(36)14-35)13-17(2)20(16)6-11-41(38,39)34-9-7-26(8-10-34)25(37)32-24(33-26)21-4-3-5-22(23(21)28)27(29,30)31/h3-6,11-13,18,35-36H,7-10,14-15H2,1-2H3,(H,32,33,37).
What are the key properties of 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 599.60 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66818128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).