N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide

C23H21F2N3O6S — CID 175954644

About N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide

N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 175954644) has the molecular formula C23H21F2N3O6S and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
• PubChem CID: 175954644
• Molecular Formula: C23H21F2N3O6S
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
• SMILES: CS(=O)(=O)c1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C23H21F2N3O6S/c1-35(33,34)16-5-3-15(4-6-16)23(24,25)22(32)26-11-13-2-7-17-14(10-13)12-28(21(17)31)18-8-9-19(29)27-20(18)30/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,32)(H,27,29,30)/t18-/m1/s1
• InChIKey: YNEFVZUMWDLSFV-GOSISDBHSA-N
• XLogP: 1.26
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide (CID 175954644) is N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide.

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

The canonical SMILES for N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is YNEFVZUMWDLSFV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F2N3O6S/c1-35(33,34)16-5-3-15(4-6-16)23(24,25)22(32)26-11-13-2-7-17-14(10-13)12-28(21(17)31)18-8-9-19(29)27-20(18)30/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,32)(H,27,29,30)/t18-/m1/s1.

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

N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 505.50 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 175954644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).