1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone

C25H22F6N6O3 — CID 2828109

About 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 2828109) has the molecular formula C25H22F6N6O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 2828109
• Molecular Formula: C25H22F6N6O3
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.17
• IUPAC Name: 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(Nc3ccccc3C(=O)c3ccccc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)CC1
• InChI: InChI=1S/C25H22F6N6O3/c1-15(38)36-11-13-37(14-12-36)22-33-21(34-23(35-22)40-20(24(26,27)28)25(29,30)31)32-18-10-6-5-9-17(18)19(39)16-7-3-2-4-8-16/h2-10,20H,11-14H2,1H3,(H,32,33,34,35)
• InChIKey: ZLLHFEHUOYYDJT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (CID 2828109) is 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(Nc3ccccc3C(=O)c3ccccc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)CC1.

What is the InChIKey of 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is ZLLHFEHUOYYDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6O3/c1-15(38)36-11-13-37(14-12-36)22-33-21(34-23(35-22)40-20(24(26,27)28)25(29,30)31)32-18-10-6-5-9-17(18)19(39)16-7-3-2-4-8-16/h2-10,20H,11-14H2,1H3,(H,32,33,34,35).

What are the key properties of 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?

1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 568.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-benzoylanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2828109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).