2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C26H22FN3O6 — CID 40774799

About 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 40774799) has the molecular formula C26H22FN3O6 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 40774799
• Molecular Formula: C26H22FN3O6
• Molecular Weight: 491.48 g/mol
• Exact Mass: 491.15
• IUPAC Name: 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C26H22FN3O6/c1-34-20-9-5-18(6-10-20)28-24(31)13-21-25(32)30(19-7-3-17(27)4-8-19)26(33)29(21)14-16-2-11-22-23(12-16)36-15-35-22/h2-12,21H,13-15H2,1H3,(H,28,31)/t21-/m0/s1
• InChIKey: KJNLOLBMSYKFGB-NRFANRHFSA-N
• XLogP: 3.93
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
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-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 40774799) is 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is KJNLOLBMSYKFGB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22FN3O6/c1-34-20-9-5-18(6-10-20)28-24(31)13-21-25(32)30(19-7-3-17(27)4-8-19)26(33)29(21)14-16-2-11-22-23(12-16)36-15-35-22/h2-12,21H,13-15H2,1H3,(H,28,31)/t21-/m0/s1.

What are the key properties of 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 491.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40774799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).