6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

C26H25F4N7 — CID 58040283

About 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58040283) has the molecular formula C26H25F4N7 and a molecular weight of 511.53 g/mol. Its IUPAC name is 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 58040283
• Molecular Formula: C26H25F4N7
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.21
• IUPAC Name: 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CN(C)c1ccc(CNc2nc(NCc3ccc(F)cc3)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
• InChI: InChI=1S/C26H25F4N7/c1-37(2)22-12-8-18(9-13-22)16-32-24-34-23(31-15-17-6-10-20(27)11-7-17)35-25(36-24)33-21-5-3-4-19(14-21)26(28,29)30/h3-14H,15-16H2,1-2H3,(H3,31,32,33,34,35,36)
• InChIKey: LWWWXSMOMJYUCD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 58040283) is 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is CN(C)c1ccc(CNc2nc(NCc3ccc(F)cc3)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1.

What is the InChIKey of 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is LWWWXSMOMJYUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7/c1-37(2)22-12-8-18(9-13-22)16-32-24-34-23(31-15-17-6-10-20(27)11-7-17)35-25(36-24)33-21-5-3-4-19(14-21)26(28,29)30/h3-14H,15-16H2,1-2H3,(H3,31,32,33,34,35,36).

What are the key properties of 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?

6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 511.53 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).