N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C27H24F4N6O2S — CID 74982651

About N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982651) has the molecular formula C27H24F4N6O2S and a molecular weight of 572.59 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 74982651
• Molecular Formula: C27H24F4N6O2S
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.16
• IUPAC Name: N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cc(F)cc(C(F)(F)F)c3)s2)nn1
• InChI: InChI=1S/C27H24F4N6O2S/c28-20-13-18(12-19(16-20)27(29,30)31)15-24(39)33-26-37-36-25(40-26)9-5-4-8-21-10-11-22(35-34-21)32-23(38)14-17-6-2-1-3-7-17/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,32,35,38)(H,33,37,39)
• InChIKey: JMXLHIRKZYCAGC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982651) is N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cc(F)cc(C(F)(F)F)c3)s2)nn1.

What is the InChIKey of N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The InChIKey is JMXLHIRKZYCAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O2S/c28-20-13-18(12-19(16-20)27(29,30)31)15-24(39)33-26-37-36-25(40-26)9-5-4-8-21-10-11-22(35-34-21)32-23(38)14-17-6-2-1-3-7-17/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,32,35,38)(H,33,37,39).

What are the key properties of N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 572.59 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).