4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide

C29H27ClF3N7O5 — CID 123767832

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide (PubChem CID 123767832) has the molecular formula C29H27ClF3N7O5 and a molecular weight of 646.03 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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide
• PubChem CID: 123767832
• Molecular Formula: C29H27ClF3N7O5
• Molecular Weight: 646.03 g/mol
• Exact Mass: 645.17
• IUPAC Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide
• SMILES: CCOc1c(NCCNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)c(=O)c1=O
• InChI: InChI=1S/C29H27ClF3N7O5/c1-2-44-23-20(21(41)22(23)42)34-13-14-35-24(43)16-3-9-19(10-4-16)36-25-37-26(39-27(38-25)45-15-29(31,32)33)40-28(11-12-28)17-5-7-18(30)8-6-17/h3-10,34H,2,11-15H2,1H3,(H,35,43)(H2,36,37,38,39,40)
• InChIKey: NUJSZYXHDAQAQM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 156.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.03
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide (CID 123767832) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide is CCOc1c(NCCNC(=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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide?

The InChIKey is NUJSZYXHDAQAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N7O5/c1-2-44-23-20(21(41)22(23)42)34-13-14-35-24(43)16-3-9-19(10-4-16)36-25-37-26(39-27(38-25)45-15-29(31,32)33)40-28(11-12-28)17-5-7-18(30)8-6-17/h3-10,34H,2,11-15H2,1H3,(H,35,43)(H2,36,37,38,39,40).

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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide?

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide has a molecular weight of 646.03 g/mol, XLogP of 4.15, 14 rotatable bonds, 4 hydrogen bond donors, and 11 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-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]benzamide is sourced from PubChem (CID 123767832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).