4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide

C18H10Cl2F3N3O4 — CID 167320486

IUPAC4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10Cl2F3N3O4/c19-14-7-13(17(27)25-10-5-6-24-26(28)9-10)16(8-15(14)20)29-11-1-3-12(4-2-11)30-18(21,22)23/h1-9H,(H,25,27)
InChIKeyUWDHXWFGACOWGB-UHFFFAOYSA-N
MW460.20 g/mol
LogP4.97
Rot. Bonds5

About 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide

4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 167320486) has the molecular formula C18H10Cl2F3N3O4 and a molecular weight of 460.20 g/mol. Its IUPAC name is 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID167320486
Molecular FormulaC18H10Cl2F3N3O4
Molecular Weight460.20 g/mol
Exact Mass459.00
IUPAC Name4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10Cl2F3N3O4/c19-14-7-13(17(27)25-10-5-6-24-26(28)9-10)16(8-15(14)20)29-11-1-3-12(4-2-11)30-18(21,22)23/h1-9H,(H,25,27)
InChIKeyUWDHXWFGACOWGB-UHFFFAOYSA-N
XLogP4.97
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.20
LogP ≤ 54.97
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 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[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

CID 170632919
CID 170632919
CID 141432419
CID 141432419
CID 153631957
CID 153631957
CID 154982247
CID 154982247
CID 154982249
CID 154982249
CID 154982250
CID 154982250
CID 154982264
CID 154982264
CID 156160526
CID 156160526
CID 156160543
CID 156160543
CID 156160548
CID 156160548
CID 156160551
CID 156160551
CID 156160562
CID 156160562

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (CID 167320486) is 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is O=C(Nc1ccn[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is UWDHXWFGACOWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O4/c19-14-7-13(17(27)25-10-5-6-24-26(28)9-10)16(8-15(14)20)29-11-1-3-12(4-2-11)30-18(21,22)23/h1-9H,(H,25,27).
What are the key properties of 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 460.20 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(2-oxidopyridazin-2-ium-4-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 167320486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).