4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate

C52H36F6N8O5 — CID 87238072

IUPAC4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate
SMILESO=C(CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1)OC(=O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C52H36F6N8O5/c53-51(54,55)41-27-35(15-19-39(41)31-9-3-1-4-10-31)49-60-47(63-70-49)33-17-21-43-38(26-33)30-65(62-43)23-7-13-45(67)69-46(68)14-8-24-66-44-22-18-34(25-37(44)29-59-66)48-61-50(71-64-48)36-16-20-40(32-11-5-2-6-12-32)42(28-36)52(56,57)58/h1-6,9-12,15-22,25-30H,7-8,13-14,23-24H2
InChIKeyLSJNIJSLESNXKY-UHFFFAOYSA-N
MW966.90 g/mol
LogP12.52
Rot. Bonds14

About 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate

4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate (PubChem CID 87238072) has the molecular formula C52H36F6N8O5 and a molecular weight of 966.90 g/mol. Its IUPAC name is 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate.

Molecular Properties

Compound Name4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate
PubChem CID87238072
Molecular FormulaC52H36F6N8O5
Molecular Weight966.90 g/mol
Exact Mass966.27
IUPAC Name4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate
SMILESO=C(CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1)OC(=O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C52H36F6N8O5/c53-51(54,55)41-27-35(15-19-39(41)31-9-3-1-4-10-31)49-60-47(63-70-49)33-17-21-43-38(26-33)30-65(62-43)23-7-13-45(67)69-46(68)14-8-24-66-44-22-18-34(25-37(44)29-59-66)48-61-50(71-64-48)36-16-20-40(32-11-5-2-6-12-32)42(28-36)52(56,57)58/h1-6,9-12,15-22,25-30H,7-8,13-14,23-24H2
InChIKeyLSJNIJSLESNXKY-UHFFFAOYSA-N
XLogP12.52
TPSA156.85 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.90
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
The IUPAC name of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate (CID 87238072) is 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate.
What is the SMILES notation for 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
The canonical SMILES for 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate is O=C(CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1)OC(=O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
The InChIKey is LSJNIJSLESNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36F6N8O5/c53-51(54,55)41-27-35(15-19-39(41)31-9-3-1-4-10-31)49-60-47(63-70-49)33-17-21-43-38(26-33)30-65(62-43)23-7-13-45(67)69-46(68)14-8-24-66-44-22-18-34(25-37(44)29-59-66)48-61-50(71-64-48)36-16-20-40(32-11-5-2-6-12-32)42(28-36)52(56,57)58/h1-6,9-12,15-22,25-30H,7-8,13-14,23-24H2.
What are the key properties of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate has a molecular weight of 966.90 g/mol, XLogP of 12.52, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate is sourced from PubChem (CID 87238072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).