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

C17H10ClF3N6O4 — CID 87400081

IUPAC[[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Nc1nonc1/C(=N/c1cccc(Cl)c1)NOC(=O)C(F)(F)F)c1cccnc1
InChIInChI=1S/C17H10ClF3N6O4/c18-10-4-1-5-11(7-10)23-13(26-30-16(29)17(19,20)21)12-14(27-31-25-12)24-15(28)9-3-2-6-22-8-9/h1-8H,(H,23,26)(H,24,27,28)
InChIKeyUBCMZASLOVNQFL-UHFFFAOYSA-N
MW454.75 g/mol
LogP3.06
Rot. Bonds4

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

[[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87400081) has the molecular formula C17H10ClF3N6O4 and a molecular weight of 454.75 g/mol. Its IUPAC name is [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
PubChem CID87400081
Molecular FormulaC17H10ClF3N6O4
Molecular Weight454.75 g/mol
Exact Mass454.04
IUPAC Name[[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Nc1nonc1/C(=N/c1cccc(Cl)c1)NOC(=O)C(F)(F)F)c1cccnc1
InChIInChI=1S/C17H10ClF3N6O4/c18-10-4-1-5-11(7-10)23-13(26-30-16(29)17(19,20)21)12-14(27-31-25-12)24-15(28)9-3-2-6-22-8-9/h1-8H,(H,23,26)(H,24,27,28)
InChIKeyUBCMZASLOVNQFL-UHFFFAOYSA-N
XLogP3.06
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87400081) is [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is O=C(Nc1nonc1/C(=N/c1cccc(Cl)c1)NOC(=O)C(F)(F)F)c1cccnc1.
What is the InChIKey of [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is UBCMZASLOVNQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6O4/c18-10-4-1-5-11(7-10)23-13(26-30-16(29)17(19,20)21)12-14(27-31-25-12)24-15(28)9-3-2-6-22-8-9/h1-8H,(H,23,26)(H,24,27,28).
What are the key properties of [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
[[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 454.75 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(3-chlorophenyl)-C-[4-(pyridine-3-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87400081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).