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

C19H13F4N3O4 — CID 170241447

IUPAC2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESCc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccn[n+]([O-])c2)c1F
InChIInChI=1S/C19H13F4N3O4/c1-11-2-7-15(29-13-3-5-14(6-4-13)30-19(21,22)23)16(17(11)20)18(27)25-12-8-9-24-26(28)10-12/h2-10H,1H3,(H,25,27)
InChIKeyCJWWONDCLNXXSR-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.11
Rot. Bonds5

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

2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 170241447) has the molecular formula C19H13F4N3O4 and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID170241447
Molecular FormulaC19H13F4N3O4
Molecular Weight423.32 g/mol
Exact Mass423.08
IUPAC Name2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESCc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccn[n+]([O-])c2)c1F
InChIInChI=1S/C19H13F4N3O4/c1-11-2-7-15(29-13-3-5-14(6-4-13)30-19(21,22)23)16(17(11)20)18(27)25-12-8-9-24-26(28)10-12/h2-10H,1H3,(H,25,27)
InChIKeyCJWWONDCLNXXSR-UHFFFAOYSA-N
XLogP4.11
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.11
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

3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320496
3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
CID 167320448
3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide
CID 170241430
4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241466
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
2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide
CID 170241441
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406529
2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241471
2,6-difluoro-3-methyl-N-[4-[[5-methyl-2-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide
CID 90393844
4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241506

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (CID 170241447) is 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is Cc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccn[n+]([O-])c2)c1F.
What is the InChIKey of 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is CJWWONDCLNXXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O4/c1-11-2-7-15(29-13-3-5-14(6-4-13)30-19(21,22)23)16(17(11)20)18(27)25-12-8-9-24-26(28)10-12/h2-10H,1H3,(H,25,27).
What are the key properties of 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 423.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 170241447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).