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

C28H27F3N6O3S — CID 71577425

IUPAC2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(OCC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C28H27F3N6O3S/c29-28(30,31)18-40-22-11-6-9-20(15-22)17-24(38)32-23-14-13-21(34-35-23)10-4-5-12-26-36-37-27(41-26)33-25(39)16-19-7-2-1-3-8-19/h1-3,6-9,11,13-15H,4-5,10,12,16-18H2,(H,32,35,38)(H,33,37,39)
InChIKeyKATAZNVAEYWZLL-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.20
Rot. Bonds13

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

2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 71577425) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is 2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID71577425
Molecular FormulaC28H27F3N6O3S
Molecular Weight584.62 g/mol
Exact Mass584.18
IUPAC Name2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(OCC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C28H27F3N6O3S/c29-28(30,31)18-40-22-11-6-9-20(15-22)17-24(38)32-23-14-13-21(34-35-23)10-4-5-12-26-36-37-27(41-26)33-25(39)16-19-7-2-1-3-8-19/h1-3,6-9,11,13-15H,4-5,10,12,16-18H2,(H,32,35,38)(H,33,37,39)
InChIKeyKATAZNVAEYWZLL-UHFFFAOYSA-N
XLogP5.20
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.20
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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 71577425) is 2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(OCC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1.
What is the InChIKey of 2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KATAZNVAEYWZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c29-28(30,31)18-40-22-11-6-9-20(15-22)17-24(38)32-23-14-13-21(34-35-23)10-4-5-12-26-36-37-27(41-26)33-25(39)16-19-7-2-1-3-8-19/h1-3,6-9,11,13-15H,4-5,10,12,16-18H2,(H,32,35,38)(H,33,37,39).
What are the key properties of 2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 584.62 g/mol, XLogP of 5.20, 13 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-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 71577425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).