[[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

C18H9F7N6O4 — CID 87399485

About [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

[[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87399485) has the molecular formula C18H9F7N6O4 and a molecular weight of 506.29 g/mol. Its IUPAC name is [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87399485
• Molecular Formula: C18H9F7N6O4
• Molecular Weight: 506.29 g/mol
• Exact Mass: 506.06
• IUPAC Name: [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• SMILES: O=C(Nc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NOC(=O)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H9F7N6O4/c19-11-4-3-9(6-10(11)17(20,21)22)27-13(30-34-16(33)18(23,24)25)12-14(31-35-29-12)28-15(32)8-2-1-5-26-7-8/h1-7H,(H,27,30)(H,28,31,32)
• InChIKey: CROQQOXFDGLAHT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.29
LogP ≤ 5	3.56
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-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87399485) is [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is O=C(Nc1nonc1/C(=N/c1ccc(F)c(C(F)(F)F)c1)NOC(=O)C(F)(F)F)c1cccnc1.

What is the InChIKey of [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is CROQQOXFDGLAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N6O4/c19-11-4-3-9(6-10(11)17(20,21)22)27-13(30-34-16(33)18(23,24)25)12-14(31-35-29-12)28-15(32)8-2-1-5-26-7-8/h1-7H,(H,27,30)(H,28,31,32).

What are the key properties of [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

[[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 506.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[N-[4-fluoro-3-(trifluoromethyl)phenyl]-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87399485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).