4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide

C44H47ClFN7O4 — CID 149043037

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 149043037) has the molecular formula C44H47ClFN7O4 and a molecular weight of 792.36 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide
• PubChem CID: 149043037
• Molecular Formula: C44H47ClFN7O4
• Molecular Weight: 792.36 g/mol
• Exact Mass: 791.34
• IUPAC Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide
• SMILES: Cc1ccc(CC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCc4ccc(C(C)C)cc4)n3)cc2F)cc1
• InChI: InChI=1S/C44H47ClFN7O4/c1-27(2)31-12-10-30(11-13-31)24-57-42-51-40(50-41(52-42)53-44(20-21-44)32-14-16-33(45)17-15-32)49-34-18-19-35(36(46)23-34)38(55)47-25-43(4,5)26-48-39(56)37(54)22-29-8-6-28(3)7-9-29/h6-19,23,27H,20-22,24-26H2,1-5H3,(H,47,55)(H,48,56)(H2,49,50,51,52,53)
• InChIKey: QHYSOAPRMDSNAN-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 147.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.36
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
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 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide?

The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide (CID 149043037) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide?

The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide is Cc1ccc(CC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCc4ccc(C(C)C)cc4)n3)cc2F)cc1.

What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide?

The InChIKey is QHYSOAPRMDSNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClFN7O4/c1-27(2)31-12-10-30(11-13-31)24-57-42-51-40(50-41(52-42)53-44(20-21-44)32-14-16-33(45)17-15-32)49-34-18-19-35(36(46)23-34)38(55)47-25-43(4,5)26-48-39(56)37(54)22-29-8-6-28(3)7-9-29/h6-19,23,27H,20-22,24-26H2,1-5H3,(H,47,55)(H,48,56)(H2,49,50,51,52,53).

What are the key properties of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide?

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 792.36 g/mol, XLogP of 8.20, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[(4-propan-2-ylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 149043037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).