4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C24H18ClF3N6O2 — CID 87103844

About 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 87103844) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 87103844
• Molecular Formula: C24H18ClF3N6O2
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.11
• IUPAC Name: 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc(-c2nc(N/N=C\c3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C24H18ClF3N6O2/c1-35-19-12-4-16(5-13-19)21-31-22(30-18-8-6-17(25)7-9-18)33-23(32-21)34-29-14-15-2-10-20(11-3-15)36-24(26,27)28/h2-14H,1H3,(H2,30,31,32,33,34)/b29-14-
• InChIKey: SANLHSSYOCMYRT-NUJZUDFISA-N
• XLogP: 6.29
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 87103844) is 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is COc1ccc(-c2nc(N/N=C\c3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?

The InChIKey is SANLHSSYOCMYRT-NUJZUDFISA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-35-19-12-4-16(5-13-19)21-31-22(30-18-8-6-17(25)7-9-18)33-23(32-21)34-29-14-15-2-10-20(11-3-15)36-24(26,27)28/h2-14H,1H3,(H2,30,31,32,33,34)/b29-14-.

What are the key properties of 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?

4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 514.90 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87103844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).