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

C27H25F3N6O2S — CID 74982757

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

2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (PubChem CID 74982757) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
• PubChem CID: 74982757
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(C(F)(F)F)c3)s2)nn1
• InChI: InChI=1S/C27H25F3N6O2S/c28-27(29,30)20-10-6-9-19(15-20)17-24(38)32-26-36-35-25(39-26)12-5-4-11-21-13-14-22(34-33-21)31-23(37)16-18-7-2-1-3-8-18/h1-3,6-10,13-15H,4-5,11-12,16-17H2,(H,31,34,37)(H,32,36,38)
• InChIKey: UBLQBIJOWRKDQD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.27
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 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (CID 74982757) is 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

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

The canonical SMILES for 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(C(F)(F)F)c3)s2)nn1.

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

The InChIKey is UBLQBIJOWRKDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c28-27(29,30)20-10-6-9-19(15-20)17-24(38)32-26-36-35-25(39-26)12-5-4-11-21-13-14-22(34-33-21)31-23(37)16-18-7-2-1-3-8-18/h1-3,6-10,13-15H,4-5,11-12,16-17H2,(H,31,34,37)(H,32,36,38).

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

2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide has a molecular weight of 554.60 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 74982757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).