N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide

C21H18F3N3O5S — CID 10005409

IUPACN-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1
InChIInChI=1S/C21H18F3N3O5S/c1-13(28)26-15-5-7-16(8-6-15)32-19-18(11-25-27(20(19)29)12-21(22,23)24)14-3-9-17(10-4-14)33(2,30)31/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyKLPPGYPIIPAYTH-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.63
Rot. Bonds6

About N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide

N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide (PubChem CID 10005409) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide
PubChem CID10005409
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC NameN-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1
InChIInChI=1S/C21H18F3N3O5S/c1-13(28)26-15-5-7-16(8-6-15)32-19-18(11-25-27(20(19)29)12-21(22,23)24)14-3-9-17(10-4-14)33(2,30)31/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyKLPPGYPIIPAYTH-UHFFFAOYSA-N
XLogP3.63
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide?
The IUPAC name of N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide (CID 10005409) is N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide is CC(=O)Nc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1.
What is the InChIKey of N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide?
The InChIKey is KLPPGYPIIPAYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-13(28)26-15-5-7-16(8-6-15)32-19-18(11-25-27(20(19)29)12-21(22,23)24)14-3-9-17(10-4-14)33(2,30)31/h3-11H,12H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide?
N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide has a molecular weight of 481.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 10005409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).