[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone

C21H22F3NO4S — CID 11503108

IUPAC[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H22F3NO4S/c1-13(2)12-29-19-7-6-17(30(3,27)28)9-18(19)20(26)25-10-14-4-5-16(21(22,23)24)8-15(14)11-25/h4-9,13H,10-12H2,1-3H3
InChIKeyZIYXEFUIAMUALD-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.30
Rot. Bonds5

About [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone

[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11503108) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11503108
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H22F3NO4S/c1-13(2)12-29-19-7-6-17(30(3,27)28)9-18(19)20(26)25-10-14-4-5-16(21(22,23)24)8-15(14)11-25/h4-9,13H,10-12H2,1-3H3
InChIKeyZIYXEFUIAMUALD-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (CID 11503108) is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ZIYXEFUIAMUALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-13(2)12-29-19-7-6-17(30(3,27)28)9-18(19)20(26)25-10-14-4-5-16(21(22,23)24)8-15(14)11-25/h4-9,13H,10-12H2,1-3H3.
What are the key properties of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 441.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11503108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).