2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C27H27F3N6O4S — CID 123442643

About 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 123442643) has the molecular formula C27H27F3N6O4S and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 123442643
• Molecular Formula: C27H27F3N6O4S
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: O=C(Nc1nnc(CCCCc2ccc(NC(O)Cc3cccc(OC(F)(F)F)c3)nn2)s1)C(O)c1ccccc1
• InChI: InChI=1S/C27H27F3N6O4S/c28-27(29,30)40-20-11-6-7-17(15-20)16-22(37)31-21-14-13-19(33-34-21)10-4-5-12-23-35-36-26(41-23)32-25(39)24(38)18-8-2-1-3-9-18/h1-3,6-9,11,13-15,22,24,37-38H,4-5,10,12,16H2,(H,31,34)(H,32,36,39)
• InChIKey: IMZMKXBJLOMIIK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 142.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 123442643) is 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

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

The canonical SMILES for 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Nc1nnc(CCCCc2ccc(NC(O)Cc3cccc(OC(F)(F)F)c3)nn2)s1)C(O)c1ccccc1.

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

The InChIKey is IMZMKXBJLOMIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4S/c28-27(29,30)40-20-11-6-7-17(15-20)16-22(37)31-21-14-13-19(33-34-21)10-4-5-12-23-35-36-26(41-23)32-25(39)24(38)18-8-2-1-3-9-18/h1-3,6-9,11,13-15,22,24,37-38H,4-5,10,12,16H2,(H,31,34)(H,32,36,39).

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

2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 588.61 g/mol, XLogP of 4.44, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 123442643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).