N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C17H12ClF3N6O5 — CID 88547057

IUPACN-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1/C=N/ONc1cccc(Cl)c1)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11ClN6O3.C2HF3O2/c16-11-2-1-3-12(8-11)20-24-18-9-13-14(22-25-21-13)19-15(23)10-4-6-17-7-5-10;3-2(4,5)1(6)7/h1-9,20H,(H,19,22,23);(H,6,7)/b18-9+;
InChIKeyJRHZWGCUAYMXFE-WUBZALIBSA-N
MW472.77 g/mol
LogP3.38
Rot. Bonds6

About N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 88547057) has the molecular formula C17H12ClF3N6O5 and a molecular weight of 472.77 g/mol. Its IUPAC name is N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID88547057
Molecular FormulaC17H12ClF3N6O5
Molecular Weight472.77 g/mol
Exact Mass472.05
IUPAC NameN-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1/C=N/ONc1cccc(Cl)c1)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11ClN6O3.C2HF3O2/c16-11-2-1-3-12(8-11)20-24-18-9-13-14(22-25-21-13)19-15(23)10-4-6-17-7-5-10;3-2(4,5)1(6)7/h1-9,20H,(H,19,22,23);(H,6,7)/b18-9+;
InChIKeyJRHZWGCUAYMXFE-WUBZALIBSA-N
XLogP3.38
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.77
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide
CID 88547126
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547039
N-[2-[(3-chlorophenyl)carbamoyl]phenyl]pyridine-4-carboxamide
CID 167800033
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
4-N-(3-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047778
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 88547040
N-[4-[4-(3-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 67435027
1-(3-chlorophenyl)-3-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]urea
CID 170856312
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846
5-[(3-chlorophenyl)carbamoyl]furan-3-carboxylic acid
CID 113432211
N-(3-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole-5-carboxamide
CID 22520979
N-[3-[2-(3-chlorophenoxy)propanoylamino]phenyl]pyridine-4-carboxamide
CID 55610413

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 88547057) is N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1nonc1/C=N/ONc1cccc(Cl)c1)c1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JRHZWGCUAYMXFE-WUBZALIBSA-N. The full InChI is InChI=1S/C15H11ClN6O3.C2HF3O2/c16-11-2-1-3-12(8-11)20-24-18-9-13-14(22-25-21-13)19-15(23)10-4-6-17-7-5-10;3-2(4,5)1(6)7/h1-9,20H,(H,19,22,23);(H,6,7)/b18-9+;.
What are the key properties of N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.77 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88547057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).