[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone

C25H22F3NO4S — CID 11569401

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccc3)cc2C1)C(F)(F)F
InChIInChI=1S/C25H22F3NO4S/c1-16(25(26,27)28)33-23-11-10-21(34(2,31)32)13-22(23)24(30)29-14-19-9-8-18(12-20(19)15-29)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/t16-/m0/s1
InChIKeyJOLOIRNKELNRQF-INIZCTEOSA-N
MW489.52 g/mol
LogP5.24
Rot. Bonds5

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 11569401) has the molecular formula C25H22F3NO4S and a molecular weight of 489.52 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone
PubChem CID11569401
Molecular FormulaC25H22F3NO4S
Molecular Weight489.52 g/mol
Exact Mass489.12
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccc3)cc2C1)C(F)(F)F
InChIInChI=1S/C25H22F3NO4S/c1-16(25(26,27)28)33-23-11-10-21(34(2,31)32)13-22(23)24(30)29-14-19-9-8-18(12-20(19)15-29)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/t16-/m0/s1
InChIKeyJOLOIRNKELNRQF-INIZCTEOSA-N
XLogP5.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-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-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone (CID 11569401) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccc3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is JOLOIRNKELNRQF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22F3NO4S/c1-16(25(26,27)28)33-23-11-10-21(34(2,31)32)13-22(23)24(30)29-14-19-9-8-18(12-20(19)15-29)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 489.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-phenyl-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 11569401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).