3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

C28H30ClF2NO6S — CID 59159686

IUPAC3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(CC(=O)C(C)(CF)CF)C2)OC1=O
InChIInChI=1S/C28H30ClF2NO6S/c1-17-10-21(18-6-4-7-19(11-18)39(3,36)37)22(29)12-20(17)24-25(34)28(38-26(24)35)8-5-9-32(16-28)13-23(33)27(2,14-30)15-31/h4,6-7,10-12,34H,5,8-9,13-16H2,1-3H3
InChIKeyVTKYBPAVDSSJOK-UHFFFAOYSA-N
MW582.07 g/mol
LogP4.89
Rot. Bonds8

About 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59159686) has the molecular formula C28H30ClF2NO6S and a molecular weight of 582.07 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
PubChem CID59159686
Molecular FormulaC28H30ClF2NO6S
Molecular Weight582.07 g/mol
Exact Mass581.15
IUPAC Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(CC(=O)C(C)(CF)CF)C2)OC1=O
InChIInChI=1S/C28H30ClF2NO6S/c1-17-10-21(18-6-4-7-19(11-18)39(3,36)37)22(29)12-20(17)24-25(34)28(38-26(24)35)8-5-9-32(16-28)13-23(33)27(2,14-30)15-31/h4,6-7,10-12,34H,5,8-9,13-16H2,1-3H3
InChIKeyVTKYBPAVDSSJOK-UHFFFAOYSA-N
XLogP4.89
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.07
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (CID 59159686) is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(CC(=O)C(C)(CF)CF)C2)OC1=O.
What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is VTKYBPAVDSSJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2NO6S/c1-17-10-21(18-6-4-7-19(11-18)39(3,36)37)22(29)12-20(17)24-25(34)28(38-26(24)35)8-5-9-32(16-28)13-23(33)27(2,14-30)15-31/h4,6-7,10-12,34H,5,8-9,13-16H2,1-3H3.
What are the key properties of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 582.07 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-[4-fluoro-3-(fluoromethyl)-3-methyl-2-oxobutyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).