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

C24H33F3N8O — CID 25118226

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

3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 25118226) has the molecular formula C24H33F3N8O and a molecular weight of 506.58 g/mol. Its IUPAC name is 3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 25118226
• Molecular Formula: C24H33F3N8O
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.27
• IUPAC Name: 3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• SMILES: CNc1nc(NC2CCCC(C(=O)NCc3ccccc3C(F)(F)F)C2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C24H33F3N8O/c1-28-21-31-22(33-23(32-21)35-12-10-34(2)11-13-35)30-18-8-5-7-16(14-18)20(36)29-15-17-6-3-4-9-19(17)24(25,26)27/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33)
• InChIKey: YCMNQPDTJCUTEK-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 25118226) is 3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(NC2CCCC(C(=O)NCc3ccccc3C(F)(F)F)C2)nc(N2CCN(C)CC2)n1.

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

The InChIKey is YCMNQPDTJCUTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N8O/c1-28-21-31-22(33-23(32-21)35-12-10-34(2)11-13-35)30-18-8-5-7-16(14-18)20(36)29-15-17-6-3-4-9-19(17)24(25,26)27/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33).

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

3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25118226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).