2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde

C27H30F4N6O2 — CID 87237249

About 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde

2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde (PubChem CID 87237249) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde
• PubChem CID: 87237249
• Molecular Formula: C27H30F4N6O2
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde
• SMILES: CC(C)CN1CCN(C=O)C(c2ccc(-c3nc(NCc4ccc(F)cc4)nc(OCC(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C27H30F4N6O2/c1-18(2)14-36-11-12-37(17-38)23(15-36)20-5-7-21(8-6-20)24-33-25(32-13-19-3-9-22(28)10-4-19)35-26(34-24)39-16-27(29,30)31/h3-10,17-18,23H,11-16H2,1-2H3,(H,32,33,34,35)
• InChIKey: BCNCWSSGKDRAMB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde?

The IUPAC name of 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde (CID 87237249) is 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde.

What is the SMILES notation for 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde?

The canonical SMILES for 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde is CC(C)CN1CCN(C=O)C(c2ccc(-c3nc(NCc4ccc(F)cc4)nc(OCC(F)(F)F)n3)cc2)C1.

What is the InChIKey of 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde?

The InChIKey is BCNCWSSGKDRAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-18(2)14-36-11-12-37(17-38)23(15-36)20-5-7-21(8-6-20)24-33-25(32-13-19-3-9-22(28)10-4-19)35-26(34-24)39-16-27(29,30)31/h3-10,17-18,23H,11-16H2,1-2H3,(H,32,33,34,35).

What are the key properties of 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde?

2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde has a molecular weight of 546.57 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 87237249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).