N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine

C24H26ClF4N7O — CID 142990858

About N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine

N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine (PubChem CID 142990858) has the molecular formula C24H26ClF4N7O and a molecular weight of 539.97 g/mol. Its IUPAC name is N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
• PubChem CID: 142990858
• Molecular Formula: C24H26ClF4N7O
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
• SMILES: C=N/C(=C(\C=C/C)C(F)(F)F)N1CCN(c2nc(-c3ccc(Cl)c(F)c3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C24H26ClF4N7O/c1-3-4-17(24(27,28)29)21(30-2)34-7-9-35(10-8-34)22-31-20(16-5-6-18(25)19(26)15-16)32-23(33-22)36-11-13-37-14-12-36/h3-6,15H,2,7-14H2,1H3/b4-3-,21-17-
• InChIKey: COYIFIWERRZHPZ-GNZNAWTGSA-N
• XLogP: 4.34
• TPSA: 69.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine (CID 142990858) is N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine is C=N/C(=C(\C=C/C)C(F)(F)F)N1CCN(c2nc(-c3ccc(Cl)c(F)c3)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?

The InChIKey is COYIFIWERRZHPZ-GNZNAWTGSA-N. The full InChI is InChI=1S/C24H26ClF4N7O/c1-3-4-17(24(27,28)29)21(30-2)34-7-9-35(10-8-34)22-31-20(16-5-6-18(25)19(26)15-16)32-23(33-22)36-11-13-37-14-12-36/h3-6,15H,2,7-14H2,1H3/b4-3-,21-17-.

What are the key properties of N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine?

N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine has a molecular weight of 539.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1-[4-[4-(4-chloro-3-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(trifluoromethyl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 142990858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).