3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide

C18H10BrF4N3O4 — CID 167320496

IUPAC3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc(Br)c1F
InChIInChI=1S/C18H10BrF4N3O4/c19-13-5-6-14(29-11-1-3-12(4-2-11)30-18(21,22)23)15(16(13)20)17(27)25-10-7-8-24-26(28)9-10/h1-9H,(H,25,27)
InChIKeySKEXVZGCTZOJJK-UHFFFAOYSA-N
MW488.19 g/mol
LogP4.56
Rot. Bonds5

About 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide

3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 167320496) has the molecular formula C18H10BrF4N3O4 and a molecular weight of 488.19 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID167320496
Molecular FormulaC18H10BrF4N3O4
Molecular Weight488.19 g/mol
Exact Mass486.98
IUPAC Name3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc(Br)c1F
InChIInChI=1S/C18H10BrF4N3O4/c19-13-5-6-14(29-11-1-3-12(4-2-11)30-18(21,22)23)15(16(13)20)17(27)25-10-7-8-24-26(28)9-10/h1-9H,(H,25,27)
InChIKeySKEXVZGCTZOJJK-UHFFFAOYSA-N
XLogP4.56
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.19
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
CID 167320448
2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241447
3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide
CID 170241430
N-(4-carbamoylphenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410942
N-(3-carbamoyl-4-fluorophenyl)-2,3-difluoro-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 137406357
3-chloro-N-pyridazin-4-yl-5-[4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 167320443
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406529
4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241466
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170242253
4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320531
2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241471

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (CID 167320496) is 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is O=C(Nc1ccn[n+]([O-])c1)c1c(Oc2ccc(OC(F)(F)F)cc2)ccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is SKEXVZGCTZOJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF4N3O4/c19-13-5-6-14(29-11-1-3-12(4-2-11)30-18(21,22)23)15(16(13)20)17(27)25-10-7-8-24-26(28)9-10/h1-9H,(H,25,27).
What are the key properties of 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 488.19 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 167320496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).