2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide

C24H22F5N3O4 — CID 146619846

About 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide

2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide (PubChem CID 146619846) has the molecular formula C24H22F5N3O4 and a molecular weight of 511.45 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide
• PubChem CID: 146619846
• Molecular Formula: C24H22F5N3O4
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.15
• IUPAC Name: 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide
• SMILES: Cc1cc(OC(F)(F)F)ccc1C(F)(F)C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1)C2=O
• InChI: InChI=1S/C24H22F5N3O4/c1-13-8-17(36-24(27,28)29)4-6-19(13)23(25,26)22(35)31-10-14-2-5-18-15(9-14)12-32(21(18)34)16-3-7-20(33)30-11-16/h2,4-6,8-9,16H,3,7,10-12H2,1H3,(H,30,33)(H,31,35)
• InChIKey: BFGHOUBHBABMGG-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide?

The IUPAC name of 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide (CID 146619846) is 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide.

What is the SMILES notation for 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide?

The canonical SMILES for 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide is Cc1cc(OC(F)(F)F)ccc1C(F)(F)C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1)C2=O.

What is the InChIKey of 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide?

The InChIKey is BFGHOUBHBABMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3O4/c1-13-8-17(36-24(27,28)29)4-6-19(13)23(25,26)22(35)31-10-14-2-5-18-15(9-14)12-32(21(18)34)16-3-7-20(33)30-11-16/h2,4-6,8-9,16H,3,7,10-12H2,1H3,(H,30,33)(H,31,35).

What are the key properties of 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide?

2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide has a molecular weight of 511.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]-N-[[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 146619846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).