2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C21H16ClF3N4O3 — CID 50813030

IUPAC2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O
InChIInChI=1S/C21H16ClF3N4O3/c1-12(30)26-18-10-16(13-5-3-2-4-6-13)28-29(20(18)32)11-19(31)27-17-9-14(21(23,24)25)7-8-15(17)22/h2-10H,11H2,1H3,(H,26,30)(H,27,31)
InChIKeyNIWLDBKBZBYNBM-UHFFFAOYSA-N
MW464.83 g/mol
LogP4.18
Rot. Bonds5

About 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 50813030) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID50813030
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O
InChIInChI=1S/C21H16ClF3N4O3/c1-12(30)26-18-10-16(13-5-3-2-4-6-13)28-29(20(18)32)11-19(31)27-17-9-14(21(23,24)25)7-8-15(17)22/h2-10H,11H2,1H3,(H,26,30)(H,27,31)
InChIKeyNIWLDBKBZBYNBM-UHFFFAOYSA-N
XLogP4.18
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(2-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]benzamide
CID 50812970
2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-(2-bromophenyl)acetamide
CID 50812937
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 50926077
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 46360908
N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50813110
N-(2,5-dichlorophenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 7659702
2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 16956485
2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-naphthalen-1-ylacetamide
CID 50813032
N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305226
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906021
2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 50812901

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 50813030) is 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O.
What is the InChIKey of 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NIWLDBKBZBYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-12(30)26-18-10-16(13-5-3-2-4-6-13)28-29(20(18)32)11-19(31)27-17-9-14(21(23,24)25)7-8-15(17)22/h2-10H,11H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 464.83 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50813030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).