N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide

C44H51ClN8O4 — CID 123580177

About N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide

N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide (PubChem CID 123580177) has the molecular formula C44H51ClN8O4 and a molecular weight of 791.40 g/mol. Its IUPAC name is N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide
• PubChem CID: 123580177
• Molecular Formula: C44H51ClN8O4
• Molecular Weight: 791.40 g/mol
• Exact Mass: 790.37
• IUPAC Name: N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide
• SMILES: Cc1ccc(NC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(NC3=NC(OCc4ccc(C(C)(C)C)cc4)N=C(NC4(c5ccc(Cl)cc5)CC4)N3)cc2)cc1
• InChI: InChI=1S/C44H51ClN8O4/c1-28-7-19-34(20-8-28)48-38(56)37(55)47-27-43(5,6)26-46-36(54)30-11-21-35(22-12-30)49-39-50-40(53-44(23-24-44)32-15-17-33(45)18-16-32)52-41(51-39)57-25-29-9-13-31(14-10-29)42(2,3)4/h7-22,41H,23-27H2,1-6H3,(H,46,54)(H,47,55)(H,48,56)(H3,49,50,51,52,53)
• InChIKey: YAZNXKZHEGRLPX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 157.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.40
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	6
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 N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide?

The IUPAC name of N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide (CID 123580177) is N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide.

What is the SMILES notation for N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide?

The canonical SMILES for N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(NC3=NC(OCc4ccc(C(C)(C)C)cc4)N=C(NC4(c5ccc(Cl)cc5)CC4)N3)cc2)cc1.

What is the InChIKey of N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide?

The InChIKey is YAZNXKZHEGRLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClN8O4/c1-28-7-19-34(20-8-28)48-38(56)37(55)47-27-43(5,6)26-46-36(54)30-11-21-35(22-12-30)49-39-50-40(53-44(23-24-44)32-15-17-33(45)18-16-32)52-41(51-39)57-25-29-9-13-31(14-10-29)42(2,3)4/h7-22,41H,23-27H2,1-6H3,(H,46,54)(H,47,55)(H,48,56)(H3,49,50,51,52,53).

What are the key properties of N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide?

N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide has a molecular weight of 791.40 g/mol, XLogP of 6.96, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[[4-[(4-tert-butylphenyl)methoxy]-6-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]-N'-(4-methylphenyl)oxamide is sourced from PubChem (CID 123580177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).