2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H20F3N5O3 — CID 98208062

About 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 98208062) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 98208062
• Molecular Formula: C22H20F3N5O3
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1
• InChI: InChI=1S/C22H20F3N5O3/c1-12(2)13-6-8-16(9-7-13)30-20(32)18-19(21(30)33)29(28-27-18)11-17(31)26-15-5-3-4-14(10-15)22(23,24)25/h3-10,12,18-19H,11H2,1-2H3,(H,26,31)/t18-,19+/m1/s1
• InChIKey: LWCBTLDTSUMBNK-MOPGFXCFSA-N
• XLogP: 3.76
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	3.76
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)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 98208062) is 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1.

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

The InChIKey is LWCBTLDTSUMBNK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-12(2)13-6-8-16(9-7-13)30-20(32)18-19(21(30)33)29(28-27-18)11-17(31)26-15-5-3-4-14(10-15)22(23,24)25/h3-10,12,18-19H,11H2,1-2H3,(H,26,31)/t18-,19+/m1/s1.

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

2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 98208062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).