2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

C33H30ClF3N8O4S — CID 90139197

About 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 90139197) has the molecular formula C33H30ClF3N8O4S and a molecular weight of 727.17 g/mol. Its IUPAC name is 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 90139197
• Molecular Formula: C33H30ClF3N8O4S
• Molecular Weight: 727.17 g/mol
• Exact Mass: 726.18
• IUPAC Name: 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
• InChI: InChI=1S/C33H30ClF3N8O4S/c34-23-5-3-22(4-6-23)32(9-10-32)13-25-40-29(43-30(41-25)49-18-33(35,36)37)39-24-7-1-19(2-8-24)27(47)44-14-20-16-45(17-21(20)15-44)28(48)26(46)42-31-38-11-12-50-31/h1-8,11-12,20-21H,9-10,13-18H2,(H,38,42,46)(H,39,40,41,43)
• InChIKey: SMYNUKJRJBEMLH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 142.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.17
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (CID 90139197) is 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1.

What is the InChIKey of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is SMYNUKJRJBEMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N8O4S/c34-23-5-3-22(4-6-23)32(9-10-32)13-25-40-29(43-30(41-25)49-18-33(35,36)37)39-24-7-1-19(2-8-24)27(47)44-14-20-16-45(17-21(20)15-44)28(48)26(46)42-31-38-11-12-50-31/h1-8,11-12,20-21H,9-10,13-18H2,(H,38,42,46)(H,39,40,41,43).

What are the key properties of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 727.17 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 90139197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).