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

C27H25F3N6O3S — CID 74982788

IUPAC2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-11-6-9-19(15-21)17-23(37)31-22-14-13-20(33-34-22)10-4-5-12-25-35-36-26(40-25)32-24(38)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15H,4-5,10,12,16-17H2,(H,31,34,37)(H,32,36,38)
InChIKeyUGUWNXBXJVUOOD-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.15
Rot. Bonds12

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

2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982788) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID74982788
Molecular FormulaC27H25F3N6O3S
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC Name2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-11-6-9-19(15-21)17-23(37)31-22-14-13-20(33-34-22)10-4-5-12-25-35-36-26(40-25)32-24(38)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15H,4-5,10,12,16-17H2,(H,31,34,37)(H,32,36,38)
InChIKeyUGUWNXBXJVUOOD-UHFFFAOYSA-N
XLogP5.15
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982788) is 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1.
What is the InChIKey of 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is UGUWNXBXJVUOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-11-6-9-19(15-21)17-23(37)31-22-14-13-20(33-34-22)10-4-5-12-25-35-36-26(40-25)32-24(38)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15H,4-5,10,12,16-17H2,(H,31,34,37)(H,32,36,38).
What are the key properties of 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 570.60 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).