N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C18H13F3N4O2S — CID 49034868

IUPACN-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)Nc1cccc(-c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C18H13F3N4O2S/c19-18(20,21)12-4-7-17(22-9-12)28-10-16(27)23-13-3-1-2-11(8-13)14-5-6-15(26)25-24-14/h1-9H,10H2,(H,23,27)(H,25,26)
InChIKeyAXVAWULCUARLSW-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.58
Rot. Bonds5

About N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 49034868) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID49034868
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC NameN-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)Nc1cccc(-c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C18H13F3N4O2S/c19-18(20,21)12-4-7-17(22-9-12)28-10-16(27)23-13-3-1-2-11(8-13)14-5-6-15(26)25-24-14/h1-9H,10H2,(H,23,27)(H,25,26)
InChIKeyAXVAWULCUARLSW-UHFFFAOYSA-N
XLogP3.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 167902323
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
2-cyclopentyl-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 51100304
N-methyl-2-[4-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 134004407
2-(4-bromophenyl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 49035248
2-(4-methylphenyl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 47086774
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080
N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 49033929
methyl N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 108747797
N-(2,2,2-trifluoroethyl)-2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide
CID 55428851
2-(benzimidazol-1-yl)-N-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]acetamide;2-(benzimidazol-1-yl)-N-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]acetamide
CID 87835884

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 49034868) is N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ccc(C(F)(F)F)cn1)Nc1cccc(-c2ccc(=O)[nH]n2)c1.
What is the InChIKey of N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is AXVAWULCUARLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c19-18(20,21)12-4-7-17(22-9-12)28-10-16(27)23-13-3-1-2-11(8-13)14-5-6-15(26)25-24-14/h1-9H,10H2,(H,23,27)(H,25,26).
What are the key properties of N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 406.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 49034868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).