3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide

C22H24F3N3O6S — CID 68554358

IUPAC3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide
SMILESO=C(CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)NCCCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O6S/c23-22(24,25)16-5-1-2-6-19(16)34-12-4-3-11-26-20(30)10-8-15-7-9-17(18(29)13-15)28-14-21(31)27-35(28,32)33/h1-2,5-7,9,13,29H,3-4,8,10-12,14H2,(H,26,30)(H,27,31)
InChIKeyOGGQYJIYAXVZSA-UHFFFAOYSA-N
MW515.51 g/mol
LogP2.50
Rot. Bonds10

About 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide

3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide (PubChem CID 68554358) has the molecular formula C22H24F3N3O6S and a molecular weight of 515.51 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide.

Molecular Properties

Compound Name3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide
PubChem CID68554358
Molecular FormulaC22H24F3N3O6S
Molecular Weight515.51 g/mol
Exact Mass515.13
IUPAC Name3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide
SMILESO=C(CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)NCCCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O6S/c23-22(24,25)16-5-1-2-6-19(16)34-12-4-3-11-26-20(30)10-8-15-7-9-17(18(29)13-15)28-14-21(31)27-35(28,32)33/h1-2,5-7,9,13,29H,3-4,8,10-12,14H2,(H,26,30)(H,27,31)
InChIKeyOGGQYJIYAXVZSA-UHFFFAOYSA-N
XLogP2.50
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide
CID 91598053
1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea
CID 68556328
2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid
CID 175258577
5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
5-[2-hydroxy-4-(2-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970105
5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159403241
N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide
CID 174578487
5-[4-(2-benzoylbutyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69091280
tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
CID 24969057
2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile;4-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile
CID 158121834
methyl 2-[4-[[2-acetamido-3-[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]prop-2-enoyl]amino]butoxy]-6-phenylmethoxybenzoate
CID 68837878
N-[4-(4-fluorophenoxy)butyl]-3-(4-fluorophenyl)propanamide
CID 134056622

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide?
The IUPAC name of 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide (CID 68554358) is 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide.
What is the SMILES notation for 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide?
The canonical SMILES for 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide is O=C(CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)NCCCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide?
The InChIKey is OGGQYJIYAXVZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O6S/c23-22(24,25)16-5-1-2-6-19(16)34-12-4-3-11-26-20(30)10-8-15-7-9-17(18(29)13-15)28-14-21(31)27-35(28,32)33/h1-2,5-7,9,13,29H,3-4,8,10-12,14H2,(H,26,30)(H,27,31).
What are the key properties of 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide?
3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide has a molecular weight of 515.51 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide is sourced from PubChem (CID 68554358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).