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

C19H15F2N5O4 — CID 41171248

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

2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 41171248) has the molecular formula C19H15F2N5O4 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 41171248
• Molecular Formula: C19H15F2N5O4
• Molecular Weight: 415.36 g/mol
• Exact Mass: 415.11
• IUPAC Name: 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)c1
• InChI: InChI=1S/C19H15F2N5O4/c1-30-12-4-2-3-10(7-12)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)11-5-6-13(20)14(21)8-11/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17+/m1/s1
• InChIKey: BZHWFDOPDJTJEV-SJORKVTESA-N
• XLogP: 1.91
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	1.91
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-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide (CID 41171248) is 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)c1.

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

The InChIKey is BZHWFDOPDJTJEV-SJORKVTESA-N. The full InChI is InChI=1S/C19H15F2N5O4/c1-30-12-4-2-3-10(7-12)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)11-5-6-13(20)14(21)8-11/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17+/m1/s1.

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

2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 415.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 41171248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).