1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea

C24H23ClF2N4O4 — CID 172547402

About 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea

1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 172547402) has the molecular formula C24H23ClF2N4O4 and a molecular weight of 504.92 g/mol. Its IUPAC name is 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
• PubChem CID: 172547402
• Molecular Formula: C24H23ClF2N4O4
• Molecular Weight: 504.92 g/mol
• Exact Mass: 504.14
• IUPAC Name: 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
• SMILES: CC(C)c1cc(Cl)cc(NC(=O)NCc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)c1F
• InChI: InChI=1S/C24H23ClF2N4O4/c1-11(2)15-7-13(25)8-17(21(15)27)29-24(35)28-9-12-3-4-14-16(20(12)26)10-31(23(14)34)18-5-6-19(32)30-22(18)33/h3-4,7-8,11,18H,5-6,9-10H2,1-2H3,(H2,28,29,35)(H,30,32,33)
• InChIKey: SFHJVMBUIRFOAI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.92
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 172547402) is 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea is CC(C)c1cc(Cl)cc(NC(=O)NCc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)c1F.

What is the InChIKey of 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

The InChIKey is SFHJVMBUIRFOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O4/c1-11(2)15-7-13(25)8-17(21(15)27)29-24(35)28-9-12-3-4-14-16(20(12)26)10-31(23(14)34)18-5-6-19(32)30-22(18)33/h3-4,7-8,11,18H,5-6,9-10H2,1-2H3,(H2,28,29,35)(H,30,32,33).

What are the key properties of 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 504.92 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 172547402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).