4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

C24H31F3N8O — CID 162555195

About 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 162555195) has the molecular formula C24H31F3N8O and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 162555195
• Molecular Formula: C24H31F3N8O
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.26
• IUPAC Name: 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• SMILES: CNc1nc(N=C2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C24H31F3N8O/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27/h3-6,16H,7-15H2,1-2H3,(H,29,36)(H,28,31,32,33)/b30-18-
• InChIKey: GTGQEDICDLVAQB-YKQZZPSBSA-N
• XLogP: 3.26
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 162555195) is 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(N=C2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1.

What is the InChIKey of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is GTGQEDICDLVAQB-YKQZZPSBSA-N. The full InChI is InChI=1S/C24H31F3N8O/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27/h3-6,16H,7-15H2,1-2H3,(H,29,36)(H,28,31,32,33)/b30-18-.

What are the key properties of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162555195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).