[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone

C24H26F3NO5S — CID 53325154

IUPAC[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1
InChIInChI=1S/C24H26F3NO5S/c1-34(30,31)20-4-5-22(33-11-8-24(25,26)27)21(13-20)23(29)28-14-18-3-2-17(12-19(18)15-28)16-6-9-32-10-7-16/h2-5,12-13,16H,6-11,14-15H2,1H3
InChIKeyOKLLQEQVBOXGNV-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.47
Rot. Bonds6

About [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone

[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 53325154) has the molecular formula C24H26F3NO5S and a molecular weight of 497.54 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID53325154
Molecular FormulaC24H26F3NO5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1
InChIInChI=1S/C24H26F3NO5S/c1-34(30,31)20-4-5-22(33-11-8-24(25,26)27)21(13-20)23(29)28-14-18-3-2-17(12-19(18)15-28)16-6-9-32-10-7-16/h2-5,12-13,16H,6-11,14-15H2,1H3
InChIKeyOKLLQEQVBOXGNV-UHFFFAOYSA-N
XLogP4.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 53325154) is [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1.
What is the InChIKey of [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is OKLLQEQVBOXGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5S/c1-34(30,31)20-4-5-22(33-11-8-24(25,26)27)21(13-20)23(29)28-14-18-3-2-17(12-19(18)15-28)16-6-9-32-10-7-16/h2-5,12-13,16H,6-11,14-15H2,1H3.
What are the key properties of [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 497.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 53325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).