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

C22H21F3N4O3 — CID 42833655

IUPACN-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
SMILESCCN(C)C(=O)c1cccc(Nc2c(Oc3cccc(C(F)(F)F)c3)cnn(C)c2=O)c1
InChIInChI=1S/C22H21F3N4O3/c1-4-28(2)20(30)14-7-5-9-16(11-14)27-19-18(13-26-29(3)21(19)31)32-17-10-6-8-15(12-17)22(23,24)25/h5-13,27H,4H2,1-3H3
InChIKeyDULJRIJNENAFFI-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.43
Rot. Bonds6

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

N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide (PubChem CID 42833655) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
PubChem CID42833655
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
SMILESCCN(C)C(=O)c1cccc(Nc2c(Oc3cccc(C(F)(F)F)c3)cnn(C)c2=O)c1
InChIInChI=1S/C22H21F3N4O3/c1-4-28(2)20(30)14-7-5-9-16(11-14)27-19-18(13-26-29(3)21(19)31)32-17-10-6-8-15(12-17)22(23,24)25/h5-13,27H,4H2,1-3H3
InChIKeyDULJRIJNENAFFI-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-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833663
N-butan-2-yl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833653
N-cyclopropyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833659
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 42830831
N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42833640
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 83283817
1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
CID 171832453
4-[[5-(3-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(3-methylbutyl)benzamide
CID 46001056
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238
N-butan-2-yl-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide
CID 46001003
3-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(2-methoxyethyl)benzamide
CID 46002805
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
The IUPAC name of N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide (CID 42833655) is N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide.
What is the SMILES notation for N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
The canonical SMILES for N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide is CCN(C)C(=O)c1cccc(Nc2c(Oc3cccc(C(F)(F)F)c3)cnn(C)c2=O)c1.
What is the InChIKey of N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
The InChIKey is DULJRIJNENAFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-4-28(2)20(30)14-7-5-9-16(11-14)27-19-18(13-26-29(3)21(19)31)32-17-10-6-8-15(12-17)22(23,24)25/h5-13,27H,4H2,1-3H3.
What are the key properties of N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide?
N-ethyl-N-methyl-3-[[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-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 42833655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).