3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide

C20H12F4N4O6S — CID 167199275

IUPAC3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide
SMILESCOc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C20H12F4N4O6S/c1-33-14-6-9(21)2-5-13(14)34-19-12(8-16(26-27-19)20(22,23)24)17(29)25-10-3-4-11-15(7-10)35(31,32)28-18(11)30/h2-8H,1H3,(H,25,29)(H,28,30)
InChIKeyCPRCPFJJTODHRK-UHFFFAOYSA-N
MW512.40 g/mol
LogP3.12
Rot. Bonds5

About 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide

3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide (PubChem CID 167199275) has the molecular formula C20H12F4N4O6S and a molecular weight of 512.40 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide
PubChem CID167199275
Molecular FormulaC20H12F4N4O6S
Molecular Weight512.40 g/mol
Exact Mass512.04
IUPAC Name3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide
SMILESCOc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C20H12F4N4O6S/c1-33-14-6-9(21)2-5-13(14)34-19-12(8-16(26-27-19)20(22,23)24)17(29)25-10-3-4-11-15(7-10)35(31,32)28-18(11)30/h2-8H,1H3,(H,25,29)(H,28,30)
InChIKeyCPRCPFJJTODHRK-UHFFFAOYSA-N
XLogP3.12
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466
methyl 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198498
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199270
3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198299
3-(4-fluoro-2-methylphenoxy)-N-[3-(1H-pyrazol-5-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199266
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199380
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
6-fluoro-1,1-dioxo-1,2-benzothiazol-3-one
CID 23331601

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide?
The IUPAC name of 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide (CID 167199275) is 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide is COc1cc(F)ccc1Oc1nnc(C(F)(F)F)cc1C(=O)Nc1ccc2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide?
The InChIKey is CPRCPFJJTODHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O6S/c1-33-14-6-9(21)2-5-13(14)34-19-12(8-16(26-27-19)20(22,23)24)17(29)25-10-3-4-11-15(7-10)35(31,32)28-18(11)30/h2-8H,1H3,(H,25,29)(H,28,30).
What are the key properties of 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide?
3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide has a molecular weight of 512.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenoxy)-6-(trifluoromethyl)-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).