N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H15F6N3O5S — CID 170556602

IUPACN-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F6N3O5S/c1-36(32,33)15-4-2-3-12(9-15)28-18(31)16-10-17(21(25,26)27)29-30-19(16)35-14-7-5-13(6-8-14)34-11-20(22,23)24/h2-10H,11H2,1H3,(H,28,31)
InChIKeyWLKIVSIIZXQQTG-UHFFFAOYSA-N
MW535.42 g/mol
LogP4.88
Rot. Bonds7

About N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide

N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 170556602) has the molecular formula C21H15F6N3O5S and a molecular weight of 535.42 g/mol. Its IUPAC name is N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID170556602
Molecular FormulaC21H15F6N3O5S
Molecular Weight535.42 g/mol
Exact Mass535.06
IUPAC NameN-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C21H15F6N3O5S/c1-36(32,33)15-4-2-3-12(9-15)28-18(31)16-10-17(21(25,26)27)29-30-19(16)35-14-7-5-13(6-8-14)34-11-20(22,23)24/h2-10H,11H2,1H3,(H,28,31)
InChIKeyWLKIVSIIZXQQTG-UHFFFAOYSA-N
XLogP4.88
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-[4-(difluoromethoxy)phenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650143
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
3-[4-(difluoromethoxy)-3-fluorophenoxy]-N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650144
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167197826
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199380
N-(3-methylsulfonylphenyl)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199074
2-imidazo[1,2-a]pyridin-7-yloxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199072

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 170556602) is N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nnc2Oc2ccc(OCC(F)(F)F)cc2)c1.
What is the InChIKey of N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is WLKIVSIIZXQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O5S/c1-36(32,33)15-4-2-3-12(9-15)28-18(31)16-10-17(21(25,26)27)29-30-19(16)35-14-7-5-13(6-8-14)34-11-20(22,23)24/h2-10H,11H2,1H3,(H,28,31).
What are the key properties of N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 535.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 170556602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).