3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione

C21H22F3N3O5S — CID 11812900

IUPAC3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(CSc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)NO)C1=O
InChIInChI=1S/C21H22F3N3O5S/c1-20(2)18(28)27(19(29)25-20)11-13(26-30)12-33-17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,26,30H,11-12H2,1-2H3,(H,25,29)
InChIKeyPTWDWSILBBDODC-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.15
Rot. Bonds9

About 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11812900) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID11812900
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(CSc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)NO)C1=O
InChIInChI=1S/C21H22F3N3O5S/c1-20(2)18(28)27(19(29)25-20)11-13(26-30)12-33-17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,26,30H,11-12H2,1-2H3,(H,25,29)
InChIKeyPTWDWSILBBDODC-UHFFFAOYSA-N
XLogP4.15
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile
CID 10982823
5,5-dimethyl-3-[2-oxo-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylpropyl]imidazolidine-2,4-dione
CID 11015854
3-[(2S)-2-(hydroxyamino)-3-phenoxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 101178069
N-[1-[4-(4-cyanophenoxy)phenyl]sulfanyl-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propan-2-yl]-N-hydroxyformamide
CID 11048709
methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
CID 11142882
3-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 94385017
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209845
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
1-(2-methylbutylsulfanyl)-4-(trifluoromethoxy)benzene
CID 142421289
3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 32519562
3-[3-[4-[2-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 2884368
3-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 26011422

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11812900) is 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CC(CSc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)NO)C1=O.
What is the InChIKey of 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is PTWDWSILBBDODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-20(2)18(28)27(19(29)25-20)11-13(26-30)12-33-17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,26,30H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 485.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11812900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).