N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide

C22H21F3N4O3 — CID 42833663

IUPACN-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
SMILESCCN(C)C(=O)c1ccc(Nc2c(Oc3cccc(C(F)(F)F)c3)cnn(C)c2=O)cc1
InChIInChI=1S/C22H21F3N4O3/c1-4-28(2)20(30)14-8-10-16(11-9-14)27-19-18(13-26-29(3)21(19)31)32-17-7-5-6-15(12-17)22(23,24)25/h5-13,27H,4H2,1-3H3
InChIKeyOQAABIURCBNGKW-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.43
Rot. Bonds6

About N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide

N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide (PubChem CID 42833663) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
PubChem CID42833663
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
SMILESCCN(C)C(=O)c1ccc(Nc2c(Oc3cccc(C(F)(F)F)c3)cnn(C)c2=O)cc1
InChIInChI=1S/C22H21F3N4O3/c1-4-28(2)20(30)14-8-10-16(11-9-14)27-19-18(13-26-29(3)21(19)31)32-17-7-5-6-15(12-17)22(23,24)25/h5-13,27H,4H2,1-3H3
InChIKeyOQAABIURCBNGKW-UHFFFAOYSA-N
XLogP4.43
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833655
N-cyclopropyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833659
N-butan-2-yl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833653
N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42833640
4-[[5-(3-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(3-methylbutyl)benzamide
CID 46001056
4-[[5-(3,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42832669
1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
CID 171832453
4-[[5-(2,3-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46148880
4-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(4-fluorophenoxy)-2-methylpyridazin-3-one
CID 42832694
4-[[2-(4-methoxyphenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-propylbenzamide
CID 46002193
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 42830831
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
The IUPAC name of N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide (CID 42833663) is N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide.
What is the SMILES notation for N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
The canonical SMILES for N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide is CCN(C)C(=O)c1ccc(Nc2c(Oc3cccc(C(F)(F)F)c3)cnn(C)c2=O)cc1.
What is the InChIKey of N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
The InChIKey is OQAABIURCBNGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-4-28(2)20(30)14-8-10-16(11-9-14)27-19-18(13-26-29(3)21(19)31)32-17-7-5-6-15(12-17)22(23,24)25/h5-13,27H,4H2,1-3H3.
What are the key properties of N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide has a molecular weight of 446.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 42833663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).