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

C20H16F3N3O5S — CID 87631477

IUPACN-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2Oc2ccc(NC=O)cc2)cc1
InChIInChI=1S/C20H16F3N3O5S/c1-32(29,30)16-8-2-13(3-9-16)17-10-25-26(11-20(21,22)23)19(28)18(17)31-15-6-4-14(5-7-15)24-12-27/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyXLNPAVCCTPOGKR-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.24
Rot. Bonds7

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

N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide (PubChem CID 87631477) has the molecular formula C20H16F3N3O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide.

Molecular Properties

Compound NameN-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide
PubChem CID87631477
Molecular FormulaC20H16F3N3O5S
Molecular Weight467.43 g/mol
Exact Mass467.08
IUPAC NameN-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2Oc2ccc(NC=O)cc2)cc1
InChIInChI=1S/C20H16F3N3O5S/c1-32(29,30)16-8-2-13(3-9-16)17-10-25-26(11-20(21,22)23)19(28)18(17)31-15-6-4-14(5-7-15)24-12-27/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyXLNPAVCCTPOGKR-UHFFFAOYSA-N
XLogP3.24
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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]formamide?
The IUPAC name of N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide (CID 87631477) is N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide.
What is the SMILES notation for N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide?
The canonical SMILES for N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2Oc2ccc(NC=O)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide?
The InChIKey is XLNPAVCCTPOGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S/c1-32(29,30)16-8-2-13(3-9-16)17-10-25-26(11-20(21,22)23)19(28)18(17)31-15-6-4-14(5-7-15)24-12-27/h2-10,12H,11H2,1H3,(H,24,27).
What are the key properties of N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide?
N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide has a molecular weight of 467.43 g/mol, XLogP of 3.24, 7 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]formamide is sourced from PubChem (CID 87631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).