4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide

C42H42ClF2N7O5 — CID 159095471

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

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide (PubChem CID 159095471) has the molecular formula C42H42ClF2N7O5 and a molecular weight of 798.29 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide
• PubChem CID: 159095471
• Molecular Formula: C42H42ClF2N7O5
• Molecular Weight: 798.29 g/mol
• Exact Mass: 797.29
• IUPAC Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide
• SMILES: Cc1ccc(CC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCc4ccc(OC(F)F)cc4)n3)cc2)cc1
• InChI: InChI=1S/C42H42ClF2N7O5/c1-26-4-6-27(7-5-26)22-34(53)36(55)47-25-41(2,3)24-46-35(54)29-10-16-32(17-11-29)48-38-49-39(52-42(20-21-42)30-12-14-31(43)15-13-30)51-40(50-38)56-23-28-8-18-33(19-9-28)57-37(44)45/h4-19,37H,20-25H2,1-3H3,(H,46,54)(H,47,55)(H2,48,49,50,51,52)
• InChIKey: KKWMXKXCMSUYGK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 156.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.29
LogP ≤ 5	7.54
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-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide?

The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide (CID 159095471) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide.

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

The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide is Cc1ccc(CC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCc4ccc(OC(F)F)cc4)n3)cc2)cc1.

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

The InChIKey is KKWMXKXCMSUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClF2N7O5/c1-26-4-6-27(7-5-26)22-34(53)36(55)47-25-41(2,3)24-46-35(54)29-10-16-32(17-11-29)48-38-49-39(52-42(20-21-42)30-12-14-31(43)15-13-30)51-40(50-38)56-23-28-8-18-33(19-9-28)57-37(44)45/h4-19,37H,20-25H2,1-3H3,(H,46,54)(H,47,55)(H2,48,49,50,51,52).

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

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide has a molecular weight of 798.29 g/mol, XLogP of 7.54, 18 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-[[4-(difluoromethoxy)phenyl]methoxy]-1,3,5-triazin-2-yl]amino]-N-[2,2-dimethyl-3-[[3-(4-methylphenyl)-2-oxopropanoyl]amino]propyl]benzamide is sourced from PubChem (CID 159095471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).