2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C21H18F3N3O3S — CID 46383812

IUPAC2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccc(-n2nc(SC(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2=O)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-13-3-7-16(8-4-13)27-19(28)12-11-18(26-27)31-14(2)20(29)25-15-5-9-17(10-6-15)30-21(22,23)24/h3-12,14H,1-2H3,(H,25,29)
InChIKeyCOQQPRGWVTURKT-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.56
Rot. Bonds6

About 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 46383812) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID46383812
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccc(-n2nc(SC(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2=O)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-13-3-7-16(8-4-13)27-19(28)12-11-18(26-27)31-14(2)20(29)25-15-5-9-17(10-6-15)30-21(22,23)24/h3-12,14H,1-2H3,(H,25,29)
InChIKeyCOQQPRGWVTURKT-UHFFFAOYSA-N
XLogP4.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881984
(2S)-N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881985
(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92880924
(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882030
(2R)-N-(2,4-dimethylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882018
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 112815696
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 92881875
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383681
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
N-[4-(difluoromethoxy)phenyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 46815744
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881774

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 46383812) is 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is Cc1ccc(-n2nc(SC(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2=O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is COQQPRGWVTURKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13-3-7-16(8-4-13)27-19(28)12-11-18(26-27)31-14(2)20(29)25-15-5-9-17(10-6-15)30-21(22,23)24/h3-12,14H,1-2H3,(H,25,29).
What are the key properties of 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 449.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 46383812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).