3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid

C26H19F3N4O4 — CID 175218686

About 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid

3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 175218686) has the molecular formula C26H19F3N4O4 and a molecular weight of 508.46 g/mol. Its IUPAC name is 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 175218686
• Molecular Formula: C26H19F3N4O4
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(-c2nc(Nc3ccc(C=CC(=O)O)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H19F3N4O4/c1-36-20-11-5-17(6-12-20)23-31-24(18-7-13-21(14-8-18)37-26(27,28)29)33-25(32-23)30-19-9-2-16(3-10-19)4-15-22(34)35/h2-15H,1H3,(H,34,35)(H,30,31,32,33)
• InChIKey: AEPVFCIFLZABEH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid (CID 175218686) is 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2nc(Nc3ccc(C=CC(=O)O)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?

The InChIKey is AEPVFCIFLZABEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O4/c1-36-20-11-5-17(6-12-20)23-31-24(18-7-13-21(14-8-18)37-26(27,28)29)33-25(32-23)30-19-9-2-16(3-10-19)4-15-22(34)35/h2-15H,1H3,(H,34,35)(H,30,31,32,33).

What are the key properties of 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?

3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 508.46 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175218686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).