4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide

C36H40ClF3N8O6S — CID 90261132

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide (PubChem CID 90261132) has the molecular formula C36H40ClF3N8O6S and a molecular weight of 805.28 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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide
• PubChem CID: 90261132
• Molecular Formula: C36H40ClF3N8O6S
• Molecular Weight: 805.28 g/mol
• Exact Mass: 804.24
• IUPAC Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C(C)(C)CNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)NS(=O)(=O)C1CCC1
• InChI: InChI=1S/C36H40ClF3N8O6S/c1-4-22-18-35(22,29(51)48-55(52,53)26-6-5-7-26)46-28(50)33(2,3)19-41-27(49)21-8-14-25(15-9-21)42-30-43-31(45-32(44-30)54-20-36(38,39)40)47-34(16-17-34)23-10-12-24(37)13-11-23/h4,8-15,22,26H,1,5-7,16-20H2,2-3H3,(H,41,49)(H,46,50)(H,48,51)(H2,42,43,44,45,47)/t22-,35-/m1/s1
• InChIKey: ABNVQGAFEGFMOH-VXJJZJMSSA-N
• XLogP: 5.13
• TPSA: 193.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.28
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide (CID 90261132) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide is C=C[C@@H]1C[C@]1(NC(=O)C(C)(C)CNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)NS(=O)(=O)C1CCC1.

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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide?

The InChIKey is ABNVQGAFEGFMOH-VXJJZJMSSA-N. The full InChI is InChI=1S/C36H40ClF3N8O6S/c1-4-22-18-35(22,29(51)48-55(52,53)26-6-5-7-26)46-28(50)33(2,3)19-41-27(49)21-8-14-25(15-9-21)42-30-43-31(45-32(44-30)54-20-36(38,39)40)47-34(16-17-34)23-10-12-24(37)13-11-23/h4,8-15,22,26H,1,5-7,16-20H2,2-3H3,(H,41,49)(H,46,50)(H,48,51)(H2,42,43,44,45,47)/t22-,35-/m1/s1.

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-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide?

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide has a molecular weight of 805.28 g/mol, XLogP of 5.13, 16 rotatable bonds, 5 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-[3-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2,2-dimethyl-3-oxopropyl]benzamide is sourced from PubChem (CID 90261132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).