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]-N-cyclohexyl-2-oxoacetamide

C36H39ClF3N7O4 — CID 75204195

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]-N-cyclohexyl-2-oxoacetamide

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]-N-cyclohexyl-2-oxoacetamide (PubChem CID 75204195) has the molecular formula C36H39ClF3N7O4 and a molecular weight of 726.20 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]-N-cyclohexyl-2-oxoacetamide.

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]-N-cyclohexyl-2-oxoacetamide
• PubChem CID: 75204195
• Molecular Formula: C36H39ClF3N7O4
• Molecular Weight: 726.20 g/mol
• Exact Mass: 725.27
• 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]-N-cyclohexyl-2-oxoacetamide
• SMILES: O=C(NC1CCCCC1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
• InChI: InChI=1S/C36H39ClF3N7O4/c37-26-10-8-25(9-11-26)35(14-15-35)16-29-43-33(45-34(44-29)51-21-36(38,39)40)42-28-12-6-22(7-13-28)31(49)46-17-23-19-47(20-24(23)18-46)32(50)30(48)41-27-4-2-1-3-5-27/h6-13,23-24,27H,1-5,14-21H2,(H,41,48)(H,42,43,44,45)
• InChIKey: BWNROONJHPEEHO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.20
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-N-cyclohexyl-2-oxoacetamide?

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]-N-cyclohexyl-2-oxoacetamide (CID 75204195) 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]-N-cyclohexyl-2-oxoacetamide.

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]-N-cyclohexyl-2-oxoacetamide?

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]-N-cyclohexyl-2-oxoacetamide is O=C(NC1CCCCC1)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]-N-cyclohexyl-2-oxoacetamide?

The InChIKey is BWNROONJHPEEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF3N7O4/c37-26-10-8-25(9-11-26)35(14-15-35)16-29-43-33(45-34(44-29)51-21-36(38,39)40)42-28-12-6-22(7-13-28)31(49)46-17-23-19-47(20-24(23)18-46)32(50)30(48)41-27-4-2-1-3-5-27/h6-13,23-24,27H,1-5,14-21H2,(H,41,48)(H,42,43,44,45).

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]-N-cyclohexyl-2-oxoacetamide?

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]-N-cyclohexyl-2-oxoacetamide has a molecular weight of 726.20 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-cyclohexyl-2-oxoacetamide is sourced from PubChem (CID 75204195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).