3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol

C18H15F3N2O5S — CID 67694340

IUPAC3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol
SMILESCS(=O)(=O)c1ccc(C2=NC(C(F)(F)F)C(O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15F3N2O5S/c1-29(25,26)12-5-2-10(3-6-12)16-22-15(18(19,20)21)17(24)23(16)11-4-7-13-14(8-11)28-9-27-13/h2-8,15,17,24H,9H2,1H3
InChIKeyQSVUYJWGLOHUJJ-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.33
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol

3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol (PubChem CID 67694340) has the molecular formula C18H15F3N2O5S and a molecular weight of 428.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol
PubChem CID67694340
Molecular FormulaC18H15F3N2O5S
Molecular Weight428.39 g/mol
Exact Mass428.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol
SMILESCS(=O)(=O)c1ccc(C2=NC(C(F)(F)F)C(O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15F3N2O5S/c1-29(25,26)12-5-2-10(3-6-12)16-22-15(18(19,20)21)17(24)23(16)11-4-7-13-14(8-11)28-9-27-13/h2-8,15,17,24H,9H2,1H3
InChIKeyQSVUYJWGLOHUJJ-UHFFFAOYSA-N
XLogP2.33
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol (CID 67694340) is 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol is CS(=O)(=O)c1ccc(C2=NC(C(F)(F)F)C(O)N2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol?
The InChIKey is QSVUYJWGLOHUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5S/c1-29(25,26)12-5-2-10(3-6-12)16-22-15(18(19,20)21)17(24)23(16)11-4-7-13-14(8-11)28-9-27-13/h2-8,15,17,24H,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol?
3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol has a molecular weight of 428.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol is sourced from PubChem (CID 67694340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).