4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide

C17H17F3N4O3S — CID 42173169

IUPAC4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCC(=O)Nc1ccc(SCCCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C17H17F3N4O3S/c1-11(25)21-14-8-9-16(24-23-14)28-10-2-3-15(26)22-12-4-6-13(7-5-12)27-17(18,19)20/h4-9H,2-3,10H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyZGOQABCNCNGZBG-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.84
Rot. Bonds8

About 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide

4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 42173169) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID42173169
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCC(=O)Nc1ccc(SCCCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C17H17F3N4O3S/c1-11(25)21-14-8-9-16(24-23-14)28-10-2-3-15(26)22-12-4-6-13(7-5-12)27-17(18,19)20/h4-9H,2-3,10H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyZGOQABCNCNGZBG-UHFFFAOYSA-N
XLogP3.84
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 42173169) is 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide is CC(=O)Nc1ccc(SCCCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is ZGOQABCNCNGZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-11(25)21-14-8-9-16(24-23-14)28-10-2-3-15(26)22-12-4-6-13(7-5-12)27-17(18,19)20/h4-9H,2-3,10H2,1H3,(H,22,26)(H,21,23,25).
What are the key properties of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 414.41 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 42173169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).