(6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C22H21F6NO5S — CID 87624702

About (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

(6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 87624702) has the molecular formula C22H21F6NO5S and a molecular weight of 525.47 g/mol. Its IUPAC name is (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• PubChem CID: 87624702
• Molecular Formula: C22H21F6NO5S
• Molecular Weight: 525.47 g/mol
• Exact Mass: 525.10
• IUPAC Name: (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• SMILES: CCOc1cc2c(cc1C)C(F)(F)N(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2F
• InChI: InChI=1S/C22H21F6NO5S/c1-5-33-18-10-14-16(8-11(18)2)22(27,28)29(19(14)23)20(30)15-9-13(35(4,31)32)6-7-17(15)34-12(3)21(24,25)26/h6-10,12,19H,5H2,1-4H3/t12-,19?/m0/s1
• InChIKey: DZEYHOREQGPBHM-HSLMYDHPSA-N
• XLogP: 5.30
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The IUPAC name of (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 87624702) is (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

What is the SMILES notation for (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The canonical SMILES for (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is CCOc1cc2c(cc1C)C(F)(F)N(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2F.

What is the InChIKey of (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The InChIKey is DZEYHOREQGPBHM-HSLMYDHPSA-N. The full InChI is InChI=1S/C22H21F6NO5S/c1-5-33-18-10-14-16(8-11(18)2)22(27,28)29(19(14)23)20(30)15-9-13(35(4,31)32)6-7-17(15)34-12(3)21(24,25)26/h6-10,12,19H,5H2,1-4H3/t12-,19?/m0/s1.

What are the key properties of (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

(6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 525.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-ethoxy-1,3,3-trifluoro-5-methyl-1H-isoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 87624702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).