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

C18H10ClF4N3O4 — CID 167320533

IUPAC3-chloro-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(Cl)c1F
InChIInChI=1S/C18H10ClF4N3O4/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)
InChIKeyQYNZYANKHAPNKT-UHFFFAOYSA-N
MW443.74 g/mol
LogP4.45
Rot. Bonds5

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

3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 167320533) has the molecular formula C18H10ClF4N3O4 and a molecular weight of 443.74 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID167320533
Molecular FormulaC18H10ClF4N3O4
Molecular Weight443.74 g/mol
Exact Mass443.03
IUPAC Name3-chloro-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(Cl)c1F
InChIInChI=1S/C18H10ClF4N3O4/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)
InChIKeyQYNZYANKHAPNKT-UHFFFAOYSA-N
XLogP4.45
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.74
LogP ≤ 54.45
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'}

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Related Compounds

2-phenylmethoxy-N-pyridazin-4-yl-5-(trifluoromethyl)benzamide
CID 155553934
Nav1.8-IN-7
CID 167111969
5-Chloro-4-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-2-[(phenylmethyl)oxy]-N-4-pyridazinylbenzamide
CID 66635742
N-[1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-1H-pyrazol-4-yl]-2,6-difluorobenzamide
CID 67518335
2-{[(4-Fluorophenyl)methyl]oxy}-N-4-pyridazinyl-5-(trifluoromethyl)benzamide
CID 70451363
4-[[3-Chloro-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
CID 137406632
2-[(4-fluorophenyl)methoxy]-N-pyridazin-4-ylbenzamide
CID 151011026
5-chloro-N-(6-chloropyridazin-4-yl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 153631957
4-chloro-N-(6-chloropyridazin-4-yl)-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 154982247
N-(6-chloropyridazin-4-yl)-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 154982249
4,5-dichloro-N-(6-chloropyridazin-4-yl)-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 154982250
5-chloro-N-(6-chloropyridazin-4-yl)-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzamide
CID 154982264

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (CID 167320533) is 3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 3-chloro-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(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is QYNZYANKHAPNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O4/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-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 443.74 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 167320533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).