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

C24H24F4N6O4S — CID 87237243

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

2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde (PubChem CID 87237243) has the molecular formula C24H24F4N6O4S and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde
• PubChem CID: 87237243
• Molecular Formula: C24H24F4N6O4S
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde
• SMILES: CS(=O)(=O)N1CCN(C=O)C(c2cccc(-c3nc(NCc4ccc(F)cc4)nc(OCC(F)(F)F)n3)c2)C1
• InChI: InChI=1S/C24H24F4N6O4S/c1-39(36,37)34-10-9-33(15-35)20(13-34)17-3-2-4-18(11-17)21-30-22(29-12-16-5-7-19(25)8-6-16)32-23(31-21)38-14-24(26,27)28/h2-8,11,15,20H,9-10,12-14H2,1H3,(H,29,30,31,32)
• InChIKey: GXLYILRRNOQBAJ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde (CID 87237243) is 2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde.

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

The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde is CS(=O)(=O)N1CCN(C=O)C(c2cccc(-c3nc(NCc4ccc(F)cc4)nc(OCC(F)(F)F)n3)c2)C1.

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

The InChIKey is GXLYILRRNOQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O4S/c1-39(36,37)34-10-9-33(15-35)20(13-34)17-3-2-4-18(11-17)21-30-22(29-12-16-5-7-19(25)8-6-16)32-23(31-21)38-14-24(26,27)28/h2-8,11,15,20H,9-10,12-14H2,1H3,(H,29,30,31,32).

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

2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde has a molecular weight of 568.55 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 87237243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).