1-[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-piperidin-1-ylethane-1,2-dione

C35H37ClF3N7O4 — CID 75204193

About 1-[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-piperidin-1-ylethane-1,2-dione

1-[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-piperidin-1-ylethane-1,2-dione (PubChem CID 75204193) has the molecular formula C35H37ClF3N7O4 and a molecular weight of 712.17 g/mol. Its IUPAC name is 1-[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-piperidin-1-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[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-piperidin-1-ylethane-1,2-dione
• PubChem CID: 75204193
• Molecular Formula: C35H37ClF3N7O4
• Molecular Weight: 712.17 g/mol
• Exact Mass: 711.25
• IUPAC Name: 1-[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-piperidin-1-ylethane-1,2-dione
• SMILES: O=C(C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1)N1CCCCC1
• InChI: InChI=1S/C35H37ClF3N7O4/c36-26-8-6-25(7-9-26)34(12-13-34)16-28-41-32(43-33(42-28)50-21-35(37,38)39)40-27-10-4-22(5-11-27)29(47)45-17-23-19-46(20-24(23)18-45)31(49)30(48)44-14-2-1-3-15-44/h4-11,23-24H,1-3,12-21H2,(H,40,41,42,43)
• InChIKey: VTKRGIATFRCXCM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.17
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 1-[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-piperidin-1-ylethane-1,2-dione?

The IUPAC name of 1-[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-piperidin-1-ylethane-1,2-dione (CID 75204193) is 1-[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-piperidin-1-ylethane-1,2-dione.

What is the SMILES notation for 1-[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-piperidin-1-ylethane-1,2-dione?

The canonical SMILES for 1-[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-piperidin-1-ylethane-1,2-dione is O=C(C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1)N1CCCCC1.

What is the InChIKey of 1-[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-piperidin-1-ylethane-1,2-dione?

The InChIKey is VTKRGIATFRCXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF3N7O4/c36-26-8-6-25(7-9-26)34(12-13-34)16-28-41-32(43-33(42-28)50-21-35(37,38)39)40-27-10-4-22(5-11-27)29(47)45-17-23-19-46(20-24(23)18-45)31(49)30(48)44-14-2-1-3-15-44/h4-11,23-24H,1-3,12-21H2,(H,40,41,42,43).

What are the key properties of 1-[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-piperidin-1-ylethane-1,2-dione?

1-[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-piperidin-1-ylethane-1,2-dione has a molecular weight of 712.17 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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-piperidin-1-ylethane-1,2-dione is sourced from PubChem (CID 75204193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).