3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C21H17F3N4O3 — CID 86885102

IUPAC3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(=O)n(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C21H17F3N4O3/c1-13-8-9-19(30)28(27-13)12-18(29)25-16-6-2-4-14(10-16)20(31)26-17-7-3-5-15(11-17)21(22,23)24/h2-11H,12H2,1H3,(H,25,29)(H,26,31)
InChIKeySRPYLRPJGPDWBC-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.46
Rot. Bonds5

About 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86885102) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID86885102
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(=O)n(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C21H17F3N4O3/c1-13-8-9-19(30)28(27-13)12-18(29)25-16-6-2-4-14(10-16)20(31)26-17-7-3-5-15(11-17)21(22,23)24/h2-11H,12H2,1H3,(H,25,29)(H,26,31)
InChIKeySRPYLRPJGPDWBC-UHFFFAOYSA-N
XLogP3.46
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 122278445
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CID 46513424
2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7662654
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
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CID 2359720
3-[[2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2411299
3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
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6-oxo-1-propyl-N-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
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3-[[2-(2-methoxyanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54817220
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50847281
3-[[2-[(4S)-2,5-dioxo-4-propylimidazolidin-1-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26007772
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 86885102) is 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(=O)n(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SRPYLRPJGPDWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-13-8-9-19(30)28(27-13)12-18(29)25-16-6-2-4-14(10-16)20(31)26-17-7-3-5-15(11-17)21(22,23)24/h2-11H,12H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 430.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86885102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).