5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane

C27H31F3N4O6S — CID 166133260

IUPAC5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane
SMILESCC.CC(C)CS(=O)(=O)c1ccccc1Oc1ccc(-c2noc(CN3C(=O)NC(C)(C)C3=O)n2)cc1C(F)(F)F
InChIInChI=1S/C25H25F3N4O6S.C2H6/c1-14(2)13-39(35,36)19-8-6-5-7-18(19)37-17-10-9-15(11-16(17)25(26,27)28)21-29-20(38-31-21)12-32-22(33)24(3,4)30-23(32)34;1-2/h5-11,14H,12-13H2,1-4H3,(H,30,34);1-2H3
InChIKeyPEKLKWUXUFJBLD-UHFFFAOYSA-N
MW596.63 g/mol
LogP5.83
Rot. Bonds8

About 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane

5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane (PubChem CID 166133260) has the molecular formula C27H31F3N4O6S and a molecular weight of 596.63 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane.

Molecular Properties

Compound Name5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane
PubChem CID166133260
Molecular FormulaC27H31F3N4O6S
Molecular Weight596.63 g/mol
Exact Mass596.19
IUPAC Name5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane
SMILESCC.CC(C)CS(=O)(=O)c1ccccc1Oc1ccc(-c2noc(CN3C(=O)NC(C)(C)C3=O)n2)cc1C(F)(F)F
InChIInChI=1S/C25H25F3N4O6S.C2H6/c1-14(2)13-39(35,36)19-8-6-5-7-18(19)37-17-10-9-15(11-16(17)25(26,27)28)21-29-20(38-31-21)12-32-22(33)24(3,4)30-23(32)34;1-2/h5-11,14H,12-13H2,1-4H3,(H,30,34);1-2H3
InChIKeyPEKLKWUXUFJBLD-UHFFFAOYSA-N
XLogP5.83
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane?
The IUPAC name of 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane (CID 166133260) is 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane.
What is the SMILES notation for 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane?
The canonical SMILES for 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane is CC.CC(C)CS(=O)(=O)c1ccccc1Oc1ccc(-c2noc(CN3C(=O)NC(C)(C)C3=O)n2)cc1C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane?
The InChIKey is PEKLKWUXUFJBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O6S.C2H6/c1-14(2)13-39(35,36)19-8-6-5-7-18(19)37-17-10-9-15(11-16(17)25(26,27)28)21-29-20(38-31-21)12-32-22(33)24(3,4)30-23(32)34;1-2/h5-11,14H,12-13H2,1-4H3,(H,30,34);1-2H3.
What are the key properties of 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane?
5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane has a molecular weight of 596.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[3-[4-[2-(2-methylpropylsulfonyl)phenoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione;ethane is sourced from PubChem (CID 166133260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).