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

C19H14F3N5O3 — CID 51467278

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

2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 51467278) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)acetamide
• PubChem CID: 51467278
• Molecular Formula: C19H14F3N5O3
• Molecular Weight: 417.35 g/mol
• Exact Mass: 417.10
• IUPAC Name: 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1F
• InChI: InChI=1S/C19H14F3N5O3/c1-9-2-3-10(6-13(9)21)23-15(28)8-26-17-16(24-25-26)18(29)27(19(17)30)11-4-5-12(20)14(22)7-11/h2-7,16-17H,8H2,1H3,(H,23,28)/t16-,17+/m1/s1
• InChIKey: IOYFDTFIIJHGHW-SJORKVTESA-N
• XLogP: 2.34
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.35
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)acetamide (CID 51467278) is 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1F.

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-fluoro-4-methylphenyl)acetamide?

The InChIKey is IOYFDTFIIJHGHW-SJORKVTESA-N. The full InChI is InChI=1S/C19H14F3N5O3/c1-9-2-3-10(6-13(9)21)23-15(28)8-26-17-16(24-25-26)18(29)27(19(17)30)11-4-5-12(20)14(22)7-11/h2-7,16-17H,8H2,1H3,(H,23,28)/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-fluoro-4-methylphenyl)acetamide?

2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 417.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 51467278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).