2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide

C20H18FN5O4 — CID 51426654

About 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide

2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 51426654) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 51426654
• Molecular Formula: C20H18FN5O4
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.13
• IUPAC Name: 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(F)c4)[C@H]3C2=O)cc1
• InChI: InChI=1S/C20H18FN5O4/c1-2-30-15-8-6-14(7-9-15)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-13-5-3-4-12(21)10-13/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: IGPGRHVPHDSXCR-ZWKOTPCHSA-N
• XLogP: 2.16
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.39
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide (CID 51426654) is 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide is CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(F)c4)[C@H]3C2=O)cc1.

What is the InChIKey of 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is IGPGRHVPHDSXCR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-2-30-15-8-6-14(7-9-15)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-13-5-3-4-12(21)10-13/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18+/m0/s1.

What are the key properties of 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 411.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 51426654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).