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

C20H18FN5O3 — CID 92734512

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

2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 92734512) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 92734512
• Molecular Formula: C20H18FN5O3
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.14
• IUPAC Name: 2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(F)cc4)[C@H]3C2=O)cc1C
• InChI: InChI=1S/C20H18FN5O3/c1-11-3-8-15(9-12(11)2)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-14-6-4-13(21)5-7-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: ZJWHWULSWPSESX-ZWKOTPCHSA-N
• XLogP: 2.37
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.39
LogP ≤ 5	2.37
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-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide (CID 92734512) is 2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide is Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(F)cc4)[C@H]3C2=O)cc1C.

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

The InChIKey is ZJWHWULSWPSESX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-11-3-8-15(9-12(11)2)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-14-6-4-13(21)5-7-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18+/m0/s1.

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

2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 395.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 92734512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).