2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide

C21H17ClF3N3O3 — CID 121051645

IUPAC2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O3/c22-16-6-4-14(5-7-16)18-8-9-20(30)28(27-18)13-19(29)26-10-11-31-17-3-1-2-15(12-17)21(23,24)25/h1-9,12H,10-11,13H2,(H,26,29)
InChIKeyCJZVCFLOOKMXGW-UHFFFAOYSA-N
MW451.83 g/mol
LogP3.78
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide (PubChem CID 121051645) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
PubChem CID121051645
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O3/c22-16-6-4-14(5-7-16)18-8-9-20(30)28(27-18)13-19(29)26-10-11-31-17-3-1-2-15(12-17)21(23,24)25/h1-9,12H,10-11,13H2,(H,26,29)
InChIKeyCJZVCFLOOKMXGW-UHFFFAOYSA-N
XLogP3.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682
N-[2-(4-methoxyphenoxy)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050625
N-[2-(4-chlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050345
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 121058968
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 121050192
N-[2-(4-ethoxyphenoxy)ethyl]-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052481
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 5156979
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 3224474
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7659841
2-(6-oxopyridazin-1-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 121079751
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
2-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3685474

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide (CID 121051645) is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
The InChIKey is CJZVCFLOOKMXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-16-6-4-14(5-7-16)18-8-9-20(30)28(27-18)13-19(29)26-10-11-31-17-3-1-2-15(12-17)21(23,24)25/h1-9,12H,10-11,13H2,(H,26,29).
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide has a molecular weight of 451.83 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 121051645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).