N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide

C27H21F3N4O2 — CID 161165995

About N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide

N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide (PubChem CID 161165995) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide
• PubChem CID: 161165995
• Molecular Formula: C27H21F3N4O2
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.16
• IUPAC Name: N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide
• SMILES: Cc1cc(F)c(NC(=O)Cc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)c(F)c1
• InChI: InChI=1S/C27H21F3N4O2/c1-13-7-21(29)25(22(30)8-13)34-23(35)10-15-3-4-17(20(28)9-15)16-5-6-18(26-31-11-14(2)33-26)24-19(16)12-32-27(24)36/h3-9,11H,10,12H2,1-2H3,(H,31,33)(H,32,36)(H,34,35)
• InChIKey: UQNSZWALUZLTSS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide?

The IUPAC name of N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide (CID 161165995) is N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide.

What is the SMILES notation for N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide?

The canonical SMILES for N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide is Cc1cc(F)c(NC(=O)Cc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)c(F)c1.

What is the InChIKey of N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide?

The InChIKey is UQNSZWALUZLTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c1-13-7-21(29)25(22(30)8-13)34-23(35)10-15-3-4-17(20(28)9-15)16-5-6-18(26-31-11-14(2)33-26)24-19(16)12-32-27(24)36/h3-9,11H,10,12H2,1-2H3,(H,31,33)(H,32,36)(H,34,35).

What are the key properties of N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide?

N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide has a molecular weight of 490.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluoro-4-methylphenyl)-2-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]acetamide is sourced from PubChem (CID 161165995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).