1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one

C22H18F6N8O2 — CID 25261008

About 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one

1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one (PubChem CID 25261008) has the molecular formula C22H18F6N8O2 and a molecular weight of 540.43 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one
• PubChem CID: 25261008
• Molecular Formula: C22H18F6N8O2
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.15
• IUPAC Name: 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one
• SMILES: O=C1CNCCN1c1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C22H18F6N8O2/c23-21(24,25)14-3-1-13(2-4-14)11-30-35-19-32-18(33-20(34-19)36-10-9-29-12-17(36)37)31-15-5-7-16(8-6-15)38-22(26,27)28/h1-8,11,29H,9-10,12H2,(H2,31,32,33,34,35)/b30-11+
• InChIKey: LELUEMGGIFSHGQ-KNBZMSCYSA-N
• XLogP: 3.91
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one?

The IUPAC name of 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one (CID 25261008) is 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one.

What is the SMILES notation for 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one?

The canonical SMILES for 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one is O=C1CNCCN1c1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one?

The InChIKey is LELUEMGGIFSHGQ-KNBZMSCYSA-N. The full InChI is InChI=1S/C22H18F6N8O2/c23-21(24,25)14-3-1-13(2-4-14)11-30-35-19-32-18(33-20(34-19)36-10-9-29-12-17(36)37)31-15-5-7-16(8-6-15)38-22(26,27)28/h1-8,11,29H,9-10,12H2,(H2,31,32,33,34,35)/b30-11+.

What are the key properties of 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one?

1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one has a molecular weight of 540.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one is sourced from PubChem (CID 25261008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).