[[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

C19H19BrF4N6O4 — CID 87399717

About [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

[[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87399717) has the molecular formula C19H19BrF4N6O4 and a molecular weight of 551.30 g/mol. Its IUPAC name is [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87399717
• Molecular Formula: C19H19BrF4N6O4
• Molecular Weight: 551.30 g/mol
• Exact Mass: 550.06
• IUPAC Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• SMILES: CCN1CCC(C(=O)Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NOC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C19H19BrF4N6O4/c1-2-30-7-5-10(6-8-30)17(31)26-16-14(27-34-29-16)15(28-33-18(32)19(22,23)24)25-11-3-4-13(21)12(20)9-11/h3-4,9-10H,2,5-8H2,1H3,(H,25,28)(H,26,29,31)
• InChIKey: WEUTZOKLEPIQFN-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.30
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87399717) is [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is CCN1CCC(C(=O)Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NOC(=O)C(F)(F)F)CC1.

What is the InChIKey of [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is WEUTZOKLEPIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF4N6O4/c1-2-30-7-5-10(6-8-30)17(31)26-16-14(27-34-29-16)15(28-33-18(32)19(22,23)24)25-11-3-4-13(21)12(20)9-11/h3-4,9-10H,2,5-8H2,1H3,(H,25,28)(H,26,29,31).

What are the key properties of [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

[[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 551.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87399717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).