4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide

C18H19F3N4O3S — CID 42173225

IUPAC4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CCCSc1ccc(NC(C)=O)nn1
InChIInChI=1S/C18H19F3N4O3S/c1-11(26)22-15-7-8-17(25-24-15)29-9-3-4-16(27)23-13-10-12(18(19,20)21)5-6-14(13)28-2/h5-8,10H,3-4,9H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyFGAHDOLRRZVXNR-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.97
Rot. Bonds8

About 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide

4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide (PubChem CID 42173225) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
PubChem CID42173225
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CCCSc1ccc(NC(C)=O)nn1
InChIInChI=1S/C18H19F3N4O3S/c1-11(26)22-15-7-8-17(25-24-15)29-9-3-4-16(27)23-13-10-12(18(19,20)21)5-6-14(13)28-2/h5-8,10H,3-4,9H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyFGAHDOLRRZVXNR-UHFFFAOYSA-N
XLogP3.97
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.97
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-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide (CID 42173225) is 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide is COc1ccc(C(F)(F)F)cc1NC(=O)CCCSc1ccc(NC(C)=O)nn1.
What is the InChIKey of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
The InChIKey is FGAHDOLRRZVXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-11(26)22-15-7-8-17(25-24-15)29-9-3-4-16(27)23-13-10-12(18(19,20)21)5-6-14(13)28-2/h5-8,10H,3-4,9H2,1-2H3,(H,23,27)(H,22,24,26).
What are the key properties of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
4-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide has a molecular weight of 428.44 g/mol, XLogP of 3.97, 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-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 42173225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).