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

C20H17F2N5O5 — CID 18591354

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

N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 18591354) has the molecular formula C20H17F2N5O5 and a molecular weight of 445.38 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• PubChem CID: 18591354
• Molecular Formula: C20H17F2N5O5
• Molecular Weight: 445.38 g/mol
• Exact Mass: 445.12
• IUPAC Name: N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• SMILES: COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cc(F)ccc4F)C3C2=O)cc1OC
• InChI: InChI=1S/C20H17F2N5O5/c1-31-14-6-4-11(8-15(14)32-2)27-19(29)17-18(20(27)30)26(25-24-17)9-16(28)23-13-7-10(21)3-5-12(13)22/h3-8,17-18H,9H2,1-2H3,(H,23,28)
• InChIKey: SIDFERKYXAITDQ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.38
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 18591354) is N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

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

The canonical SMILES for N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cc(F)ccc4F)C3C2=O)cc1OC.

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

The InChIKey is SIDFERKYXAITDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O5/c1-31-14-6-4-11(8-15(14)32-2)27-19(29)17-18(20(27)30)26(25-24-17)9-16(28)23-13-7-10(21)3-5-12(13)22/h3-8,17-18H,9H2,1-2H3,(H,23,28).

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

N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 445.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 18591354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).