N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide

C22H17F6N3OS — CID 43936729

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1ccc(-c2ccc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1C
InChIInChI=1S/C22H17F6N3OS/c1-12-3-4-14(7-13(12)2)18-5-6-20(31-30-18)33-11-19(32)29-17-9-15(21(23,24)25)8-16(10-17)22(26,27)28/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyISSUULFFGFFDJY-UHFFFAOYSA-N
MW485.45 g/mol
LogP6.53
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 43936729) has the molecular formula C22H17F6N3OS and a molecular weight of 485.45 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID43936729
Molecular FormulaC22H17F6N3OS
Molecular Weight485.45 g/mol
Exact Mass485.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1ccc(-c2ccc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1C
InChIInChI=1S/C22H17F6N3OS/c1-12-3-4-14(7-13(12)2)18-5-6-20(31-30-18)33-11-19(32)29-17-9-15(21(23,24)25)8-16(10-17)22(26,27)28/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyISSUULFFGFFDJY-UHFFFAOYSA-N
XLogP6.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936710
N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 41084935
2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16822557
N-(3-fluoro-4-methylphenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 8541133
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 43936682
N-(4-fluorophenyl)-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502831
N-(3-fluorophenyl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 8542501
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376785
N-(4-chlorophenyl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502633
N-(4-acetamidophenyl)-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7673100
N-(3,4-difluorophenyl)-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7206206
N-(3,5-dichlorophenyl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936695

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide (CID 43936729) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide is Cc1ccc(-c2ccc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1C.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is ISSUULFFGFFDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3OS/c1-12-3-4-14(7-13(12)2)18-5-6-20(31-30-18)33-11-19(32)29-17-9-15(21(23,24)25)8-16(10-17)22(26,27)28/h3-10H,11H2,1-2H3,(H,29,32).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 485.45 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 43936729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).