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

C19H12F6N4OS — CID 41084935

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
SMILESO=C(CSc1ccc(-c2ccncc2)nn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H12F6N4OS/c20-18(21,22)12-7-13(19(23,24)25)9-14(8-12)27-16(30)10-31-17-2-1-15(28-29-17)11-3-5-26-6-4-11/h1-9H,10H2,(H,27,30)
InChIKeyVJXODIWLUKXZGV-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.31
Rot. Bonds5

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide (PubChem CID 41084935) has the molecular formula C19H12F6N4OS and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
PubChem CID41084935
Molecular FormulaC19H12F6N4OS
Molecular Weight458.39 g/mol
Exact Mass458.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
SMILESO=C(CSc1ccc(-c2ccncc2)nn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H12F6N4OS/c20-18(21,22)12-7-13(19(23,24)25)9-14(8-12)27-16(30)10-31-17-2-1-15(28-29-17)11-3-5-26-6-4-11/h1-9H,10H2,(H,27,30)
InChIKeyVJXODIWLUKXZGV-UHFFFAOYSA-N
XLogP5.31
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936729
2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16822557
N-(3-nitrophenyl)-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 7222495
2-(6-pyridin-2-ylpyridazin-3-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20900482
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-(3,4-difluorophenyl)-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7206206
N-(3,4-difluorophenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetamide
CID 7222501
N-(3,5-dichlorophenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetamide
CID 7688154
N-(3-fluorophenyl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 8542501
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-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide (CID 41084935) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide is O=C(CSc1ccc(-c2ccncc2)nn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide?
The InChIKey is VJXODIWLUKXZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4OS/c20-18(21,22)12-7-13(19(23,24)25)9-14(8-12)27-16(30)10-31-17-2-1-15(28-29-17)11-3-5-26-6-4-11/h1-9H,10H2,(H,27,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide has a molecular weight of 458.39 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide is sourced from PubChem (CID 41084935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).