(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

C23H14F8N6O — CID 46092841

About (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092841) has the molecular formula C23H14F8N6O and a molecular weight of 542.39 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 46092841
• Molecular Formula: C23H14F8N6O
• Molecular Weight: 542.39 g/mol
• Exact Mass: 542.11
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
• InChI: InChI=1S/C23H14F8N6O/c24-15-14(16(25)18(27)19(28)17(15)26)20(38)35-6-8-36(9-7-35)22-33-21-32-5-4-13(37(21)34-22)11-2-1-3-12(10-11)23(29,30)31/h1-5,10H,6-9H2
• InChIKey: SUEBYAWFUYXWJL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092841) is (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is SUEBYAWFUYXWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F8N6O/c24-15-14(16(25)18(27)19(28)17(15)26)20(38)35-6-8-36(9-7-35)22-33-21-32-5-4-13(37(21)34-22)11-2-1-3-12(10-11)23(29,30)31/h1-5,10H,6-9H2.

What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 542.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).