1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C23H33F3N8O — CID 25261449

About 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 25261449) has the molecular formula C23H33F3N8O and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 25261449
• Molecular Formula: C23H33F3N8O
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: CNc1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
• InChI: InChI=1S/C23H33F3N8O/c1-27-20-29-21(33(4)14-13-32(2)3)31-22(30-20)34-11-9-16(10-12-34)19(35)28-15-17-7-5-6-8-18(17)23(24,25)26/h5-8,16H,9-15H2,1-4H3,(H,28,35)(H,27,29,30,31)
• InChIKey: UYEJCGAKJFSMMY-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 25261449) is 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CNc1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.

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

The InChIKey is UYEJCGAKJFSMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8O/c1-27-20-29-21(33(4)14-13-32(2)3)31-22(30-20)34-11-9-16(10-12-34)19(35)28-15-17-7-5-6-8-18(17)23(24,25)26/h5-8,16H,9-15H2,1-4H3,(H,28,35)(H,27,29,30,31).

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

1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 25261449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).