4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide

C33H35ClF3N7O4 — CID 118506646

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide (PubChem CID 118506646) has the molecular formula C33H35ClF3N7O4 and a molecular weight of 686.14 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide
• PubChem CID: 118506646
• Molecular Formula: C33H35ClF3N7O4
• Molecular Weight: 686.14 g/mol
• Exact Mass: 685.24
• IUPAC Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide
• SMILES: CCCc1c(NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)c(=O)c1=O
• InChI: InChI=1S/C33H35ClF3N7O4/c1-4-5-23-24(26(46)25(23)45)38-16-31(2,3)17-39-27(47)19-6-12-22(13-7-19)40-28-41-29(43-30(42-28)48-18-33(35,36)37)44-32(14-15-32)20-8-10-21(34)11-9-20/h6-13,38H,4-5,14-18H2,1-3H3,(H,39,47)(H2,40,41,42,43,44)
• InChIKey: WLSHNEBVOUJDNN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 147.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.14
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
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 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide?

The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide (CID 118506646) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide.

What is the SMILES notation for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide?

The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide is CCCc1c(NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)c(=O)c1=O.

What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide?

The InChIKey is WLSHNEBVOUJDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N7O4/c1-4-5-23-24(26(46)25(23)45)38-16-31(2,3)17-39-27(47)19-6-12-22(13-7-19)40-28-41-29(43-30(42-28)48-18-33(35,36)37)44-32(14-15-32)20-8-10-21(34)11-9-20/h6-13,38H,4-5,14-18H2,1-3H3,(H,39,47)(H2,40,41,42,43,44).

What are the key properties of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide?

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 686.14 g/mol, XLogP of 5.73, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 118506646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).