1-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-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

C34H36ClF3N8O4 — CID 90139210

About 1-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-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]amino]-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 90139210) has the molecular formula C34H36ClF3N8O4 and a molecular weight of 713.16 g/mol. Its IUPAC name is 1-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-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]amino]-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: 90139210
• Molecular Formula: C34H36ClF3N8O4
• Molecular Weight: 713.16 g/mol
• Exact Mass: 712.25
• IUPAC Name: 1-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-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(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1)N1CCCCC1
• InChI: InChI=1S/C34H36ClF3N8O4/c35-25-8-6-24(7-9-25)33(12-13-33)43-31-40-30(41-32(42-31)50-20-34(36,37)38)39-26-10-4-21(5-11-26)27(47)45-16-22-18-46(19-23(22)17-45)29(49)28(48)44-14-2-1-3-15-44/h4-11,22-23H,1-3,12-20H2,(H2,39,40,41,42,43)
• InChIKey: WGAYLDXRGRCLQI-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.16
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]amino]-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]amino]-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 90139210) is 1-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-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]amino]-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]amino]-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(NC5(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]amino]-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 WGAYLDXRGRCLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF3N8O4/c35-25-8-6-24(7-9-25)33(12-13-33)43-31-40-30(41-32(42-31)50-20-34(36,37)38)39-26-10-4-21(5-11-26)27(47)45-16-22-18-46(19-23(22)17-45)29(49)28(48)44-14-2-1-3-15-44/h4-11,22-23H,1-3,12-20H2,(H2,39,40,41,42,43).

What are the key properties of 1-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-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]amino]-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 713.16 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-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 90139210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).