butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid

C28H25F3N4O5S — CID 159069145

About butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid

butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (PubChem CID 159069145) has the molecular formula C28H25F3N4O5S and a molecular weight of 586.59 g/mol. Its IUPAC name is butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
• PubChem CID: 159069145
• Molecular Formula: C28H25F3N4O5S
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.15
• IUPAC Name: butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
• SMILES: CCCC(=O)O.O=C(O)CCCn1ncc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21
• InChI: InChI=1S/C24H17F3N4O3S.C4H8O2/c25-24(26,27)21-16(14-6-2-1-3-7-14)12-19(35-21)23-29-22(30-34-23)15-8-4-9-18-17(15)13-28-31(18)11-5-10-20(32)33;1-2-3-4(5)6/h1-4,6-9,12-13H,5,10-11H2,(H,32,33);2-3H2,1H3,(H,5,6)
• InChIKey: JZKURDFFXSYTIR-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?

The IUPAC name of butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (CID 159069145) is butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.

What is the SMILES notation for butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?

The canonical SMILES for butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is CCCC(=O)O.O=C(O)CCCn1ncc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21.

What is the InChIKey of butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?

The InChIKey is JZKURDFFXSYTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3S.C4H8O2/c25-24(26,27)21-16(14-6-2-1-3-7-14)12-19(35-21)23-29-22(30-34-23)15-8-4-9-18-17(15)13-28-31(18)11-5-10-20(32)33;1-2-3-4(5)6/h1-4,6-9,12-13H,5,10-11H2,(H,32,33);2-3H2,1H3,(H,5,6).

What are the key properties of butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?

butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid has a molecular weight of 586.59 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is sourced from PubChem (CID 159069145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).