4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C25H27F6N7O — CID 58040193

About 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58040193) has the molecular formula C25H27F6N7O and a molecular weight of 555.53 g/mol. Its IUPAC name is 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 58040193
• Molecular Formula: C25H27F6N7O
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.22
• IUPAC Name: 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• SMILES: CN(C)c1ccc(CN2CCN(c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)CC2)cc1
• InChI: InChI=1S/C25H27F6N7O/c1-36(2)20-8-6-17(7-9-20)15-37-10-12-38(13-11-37)22-33-21(34-23(35-22)39-16-24(26,27)28)32-19-5-3-4-18(14-19)25(29,30)31/h3-9,14H,10-13,15-16H2,1-2H3,(H,32,33,34,35)
• InChIKey: BPIUUSJWOWZJJW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58040193) is 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CN(C)c1ccc(CN2CCN(c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)CC2)cc1.

What is the InChIKey of 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The InChIKey is BPIUUSJWOWZJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N7O/c1-36(2)20-8-6-17(7-9-20)15-37-10-12-38(13-11-37)22-33-21(34-23(35-22)39-16-24(26,27)28)32-19-5-3-4-18(14-19)25(29,30)31/h3-9,14H,10-13,15-16H2,1-2H3,(H,32,33,34,35).

What are the key properties of 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 555.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).