N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide

C17H10BrFN6O3 — CID 88547126

IUPACN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H10BrFN6O3/c18-13-7-12(5-6-14(13)19)23-27-21-9-15-16(25-28-24-15)22-17(26)11-3-1-10(8-20)2-4-11/h1-7,9,23H,(H,22,25,26)/b21-9+
InChIKeyPFPRSRUDUXGXOL-ZVBGSRNCSA-N
MW445.21 g/mol
LogP3.47
Rot. Bonds6

About N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide (PubChem CID 88547126) has the molecular formula C17H10BrFN6O3 and a molecular weight of 445.21 g/mol. Its IUPAC name is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide
PubChem CID88547126
Molecular FormulaC17H10BrFN6O3
Molecular Weight445.21 g/mol
Exact Mass444.00
IUPAC NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H10BrFN6O3/c18-13-7-12(5-6-14(13)19)23-27-21-9-15-16(25-28-24-15)22-17(26)11-3-1-10(8-20)2-4-11/h1-7,9,23H,(H,22,25,26)/b21-9+
InChIKeyPFPRSRUDUXGXOL-ZVBGSRNCSA-N
XLogP3.47
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.21
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-3,4-dimethoxybenzamide
CID 88547025
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide
CID 88547095
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-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547057
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
1-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide
CID 142797792
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 113245238
N-(2-amino-4-cyanophenyl)-3-bromo-4-fluorobenzamide
CID 107948846
N-(3-bromo-4-fluorophenyl)-2-(4-cyanophenyl)acetamide
CID 115661346
3-bromo-N-(4-cyano-2-methoxyphenyl)-4-fluorobenzamide
CID 104854951
3-bromo-N-(3-cyano-4-fluorophenyl)-4-fluorobenzamide
CID 103707295
N-(4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 80968208

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide?
The IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide (CID 88547126) is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide?
The canonical SMILES for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide is N#Cc1ccc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide?
The InChIKey is PFPRSRUDUXGXOL-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H10BrFN6O3/c18-13-7-12(5-6-14(13)19)23-27-21-9-15-16(25-28-24-15)22-17(26)11-3-1-10(8-20)2-4-11/h1-7,9,23H,(H,22,25,26)/b21-9+.
What are the key properties of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide?
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide has a molecular weight of 445.21 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide is sourced from PubChem (CID 88547126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).