3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

C26H20F6N4O3 — CID 58578898

About 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 58578898) has the molecular formula C26H20F6N4O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 58578898
• Molecular Formula: C26H20F6N4O3
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.14
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
• SMILES: COc1ccc(Cn2c(=O)nc(Nc3cccc(C(F)(F)F)c3)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
• InChI: InChI=1S/C26H20F6N4O3/c1-39-21-11-7-17(8-12-21)15-36-23(37)34-22(33-20-4-2-3-19(13-20)26(30,31)32)35(24(36)38)14-16-5-9-18(10-6-16)25(27,28)29/h2-13H,14-15H2,1H3,(H,33,34,37)
• InChIKey: JCXUIEIUZDEWQK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione (CID 58578898) is 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione is COc1ccc(Cn2c(=O)nc(Nc3cccc(C(F)(F)F)c3)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is JCXUIEIUZDEWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O3/c1-39-21-11-7-17(8-12-21)15-36-23(37)34-22(33-20-4-2-3-19(13-20)26(30,31)32)35(24(36)38)14-16-5-9-18(10-6-16)25(27,28)29/h2-13H,14-15H2,1H3,(H,33,34,37).

What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?

3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 550.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).