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

C20H15ClF3N5O4 — CID 41434605

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

2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 41434605) has the molecular formula C20H15ClF3N5O4 and a molecular weight of 481.82 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 41434605
• Molecular Formula: C20H15ClF3N5O4
• Molecular Weight: 481.82 g/mol
• Exact Mass: 481.08
• IUPAC Name: 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1Cl
• InChI: InChI=1S/C20H15ClF3N5O4/c1-33-14-6-5-12(8-13(14)21)29-18(31)16-17(19(29)32)28(27-26-16)9-15(30)25-11-4-2-3-10(7-11)20(22,23)24/h2-8,16-17H,9H2,1H3,(H,25,30)/t16-,17-/m1/s1
• InChIKey: XDYAUXLPUVBBPG-IAGOWNOFSA-N
• XLogP: 3.30
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.82
LogP ≤ 5	3.30
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-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 41434605) is 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1Cl.

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

The InChIKey is XDYAUXLPUVBBPG-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H15ClF3N5O4/c1-33-14-6-5-12(8-13(14)21)29-18(31)16-17(19(29)32)28(27-26-16)9-15(30)25-11-4-2-3-10(7-11)20(22,23)24/h2-8,16-17H,9H2,1H3,(H,25,30)/t16-,17-/m1/s1.

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

2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 481.82 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 41434605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).