N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

C18H13F4N3O2S — CID 121076527

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H13F4N3O2S/c1-10(25-16(26)7-6-14(24-25)15-3-2-8-28-15)17(27)23-11-4-5-13(19)12(9-11)18(20,21)22/h2-10H,1H3,(H,23,27)
InChIKeyDTEKSSOUMBNEOP-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.33
Rot. Bonds4

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (PubChem CID 121076527) has the molecular formula C18H13F4N3O2S and a molecular weight of 411.38 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
PubChem CID121076527
Molecular FormulaC18H13F4N3O2S
Molecular Weight411.38 g/mol
Exact Mass411.07
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H13F4N3O2S/c1-10(25-16(26)7-6-14(24-25)15-3-2-8-28-15)17(27)23-11-4-5-13(19)12(9-11)18(20,21)22/h2-10H,1H3,(H,23,27)
InChIKeyDTEKSSOUMBNEOP-UHFFFAOYSA-N
XLogP4.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-Dimethyl-phenyl)-2-(6-oxo-3-thiophen-2-yl-6H-pyridazin-1-yl)-acetamide
CID 6499073
1,1-diketo-2-methyl-N-(p-tolyl)-5-(2-thienyl)-1,2,6-thiadiazine-3-carboxamide
CID 16017256
N-(3,4-difluorophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 7659576
N-[(E)-1-thiophen-2-ylethylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 9607932
4-Amino-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676548
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]acetamide
CID 16800190
2-[3-(5-Chlorothiophen-2-YL)-6-oxo-1,6-dihydropyridazin-1-YL]-N-(2-methylphenyl)acetamide
CID 23612563
1-(3-fluoro-4-methylphenyl)-3-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)urea
CID 25816952
3-{2-[6-Oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]ethyl}-1-[4-(trifluoromethyl)phenyl]urea
CID 25816957
N-(2-fluorophenyl)-4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanamide
CID 25854453
N-(3,4-difluorophenyl)-4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanamide
CID 25854456
N-(3-fluoro-4-methylphenyl)-4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanamide
CID 25854511

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (CID 121076527) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is CC(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The InChIKey is DTEKSSOUMBNEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2S/c1-10(25-16(26)7-6-14(24-25)15-3-2-8-28-15)17(27)23-11-4-5-13(19)12(9-11)18(20,21)22/h2-10H,1H3,(H,23,27).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide has a molecular weight of 411.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is sourced from PubChem (CID 121076527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).