2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide

C29H26ClFN4O2 — CID 66981667

About 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide

2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide (PubChem CID 66981667) has the molecular formula C29H26ClFN4O2 and a molecular weight of 517.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide
• PubChem CID: 66981667
• Molecular Formula: C29H26ClFN4O2
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide
• SMILES: Cc1cnc(-c2ccc(-c3ccc(NC(=O)C(c4ccc(Cl)cc4)C(C)C)cc3F)c3c2C(=O)NC3)[nH]1
• InChI: InChI=1S/C29H26ClFN4O2/c1-15(2)25(17-4-6-18(30)7-5-17)29(37)35-19-8-9-21(24(31)12-19)20-10-11-22(27-32-13-16(3)34-27)26-23(20)14-33-28(26)36/h4-13,15,25H,14H2,1-3H3,(H,32,34)(H,33,36)(H,35,37)
• InChIKey: KNIFRFUJTSGAKG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide (CID 66981667) is 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide.

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

The canonical SMILES for 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide is Cc1cnc(-c2ccc(-c3ccc(NC(=O)C(c4ccc(Cl)cc4)C(C)C)cc3F)c3c2C(=O)NC3)[nH]1.

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

The InChIKey is KNIFRFUJTSGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O2/c1-15(2)25(17-4-6-18(30)7-5-17)29(37)35-19-8-9-21(24(31)12-19)20-10-11-22(27-32-13-16(3)34-27)26-23(20)14-33-28(26)36/h4-13,15,25H,14H2,1-3H3,(H,32,34)(H,33,36)(H,35,37).

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

2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide has a molecular weight of 517.00 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66981667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).