2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide

C22H21FN4O6 — CID 41136858

About 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide

2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 41136858) has the molecular formula C22H21FN4O6 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide
• PubChem CID: 41136858
• Molecular Formula: C22H21FN4O6
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.14
• IUPAC Name: 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide
• SMILES: C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C22H21FN4O6/c1-22(13-2-7-16-17(10-13)33-9-8-32-16)20(30)27(21(31)26-22)12-19(29)24-11-18(28)25-15-5-3-14(23)4-6-15/h2-7,10H,8-9,11-12H2,1H3,(H,24,29)(H,25,28)(H,26,31)/t22-/m0/s1
• InChIKey: PLSLZVFEUUDGFA-QFIPXVFZSA-N
• XLogP: 1.12
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide (CID 41136858) is 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide is C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)cc2)C1=O.

What is the InChIKey of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The InChIKey is PLSLZVFEUUDGFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN4O6/c1-22(13-2-7-16-17(10-13)33-9-8-32-16)20(30)27(21(31)26-22)12-19(29)24-11-18(28)25-15-5-3-14(23)4-6-15/h2-7,10H,8-9,11-12H2,1H3,(H,24,29)(H,25,28)(H,26,31)/t22-/m0/s1.

What are the key properties of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 456.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41136858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).