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

C23H17F4NO3S — CID 143270870

IUPAC[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2F)c(C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C23H17F4NO3S/c1-32(30,31)17-8-9-18(19-4-2-3-5-21(19)24)20(11-17)22(29)28-12-14-6-7-16(23(25,26)27)10-15(14)13-28/h2-11H,12-13H2,1H3
InChIKeyRKPMZECEYLSKNC-UHFFFAOYSA-N
MW463.45 g/mol
LogP5.07
Rot. Bonds3

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

[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 143270870) has the molecular formula C23H17F4NO3S and a molecular weight of 463.45 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID143270870
Molecular FormulaC23H17F4NO3S
Molecular Weight463.45 g/mol
Exact Mass463.09
IUPAC Name[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2F)c(C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C23H17F4NO3S/c1-32(30,31)17-8-9-18(19-4-2-3-5-21(19)24)20(11-17)22(29)28-12-14-6-7-16(23(25,26)27)10-15(14)13-28/h2-11H,12-13H2,1H3
InChIKeyRKPMZECEYLSKNC-UHFFFAOYSA-N
XLogP5.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (CID 143270870) is [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is CS(=O)(=O)c1ccc(-c2ccccc2F)c(C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)c1.
What is the InChIKey of [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is RKPMZECEYLSKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO3S/c1-32(30,31)17-8-9-18(19-4-2-3-5-21(19)24)20(11-17)22(29)28-12-14-6-7-16(23(25,26)27)10-15(14)13-28/h2-11H,12-13H2,1H3.
What are the key properties of [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 463.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 143270870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).