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

C52H46F3N9O5 — CID 87238075

IUPAC4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILESCCc1cc(-c2nc(-c3cccc4c3cnn4CCCC(=O)OC(=O)CCCn3ncc4c(-c5noc(-c6ccc(-c7ccccc7)c(C(F)(F)F)c6)n5)cccc43)no2)ccc1N1CCCCC1
InChIInChI=1S/C52H46F3N9O5/c1-2-33-29-35(22-24-43(33)62-25-7-4-8-26-62)50-58-48(60-68-50)38-15-9-17-44-40(38)31-56-63(44)27-11-19-46(65)67-47(66)20-12-28-64-45-18-10-16-39(41(45)32-57-64)49-59-51(69-61-49)36-21-23-37(34-13-5-3-6-14-34)42(30-36)52(53,54)55/h3,5-6,9-10,13-18,21-24,29-32H,2,4,7-8,11-12,19-20,25-28H2,1H3
InChIKeyQPZRLJGMDZLLIV-UHFFFAOYSA-N
MW933.99 g/mol
LogP11.39
Rot. Bonds15

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

4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (PubChem CID 87238075) has the molecular formula C52H46F3N9O5 and a molecular weight of 933.99 g/mol. Its IUPAC name is 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.

Molecular Properties

Compound Name4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
PubChem CID87238075
Molecular FormulaC52H46F3N9O5
Molecular Weight933.99 g/mol
Exact Mass933.36
IUPAC Name4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILESCCc1cc(-c2nc(-c3cccc4c3cnn4CCCC(=O)OC(=O)CCCn3ncc4c(-c5noc(-c6ccc(-c7ccccc7)c(C(F)(F)F)c6)n5)cccc43)no2)ccc1N1CCCCC1
InChIInChI=1S/C52H46F3N9O5/c1-2-33-29-35(22-24-43(33)62-25-7-4-8-26-62)50-58-48(60-68-50)38-15-9-17-44-40(38)31-56-63(44)27-11-19-46(65)67-47(66)20-12-28-64-45-18-10-16-39(41(45)32-57-64)49-59-51(69-61-49)36-21-23-37(34-13-5-3-6-14-34)42(30-36)52(53,54)55/h3,5-6,9-10,13-18,21-24,29-32H,2,4,7-8,11-12,19-20,25-28H2,1H3
InChIKeyQPZRLJGMDZLLIV-UHFFFAOYSA-N
XLogP11.39
TPSA160.09 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.99
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The IUPAC name of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (CID 87238075) is 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.
What is the SMILES notation for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The canonical SMILES for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is CCc1cc(-c2nc(-c3cccc4c3cnn4CCCC(=O)OC(=O)CCCn3ncc4c(-c5noc(-c6ccc(-c7ccccc7)c(C(F)(F)F)c6)n5)cccc43)no2)ccc1N1CCCCC1.
What is the InChIKey of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The InChIKey is QPZRLJGMDZLLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46F3N9O5/c1-2-33-29-35(22-24-43(33)62-25-7-4-8-26-62)50-58-48(60-68-50)38-15-9-17-44-40(38)31-56-63(44)27-11-19-46(65)67-47(66)20-12-28-64-45-18-10-16-39(41(45)32-57-64)49-59-51(69-61-49)36-21-23-37(34-13-5-3-6-14-34)42(30-36)52(53,54)55/h3,5-6,9-10,13-18,21-24,29-32H,2,4,7-8,11-12,19-20,25-28H2,1H3.
What are the key properties of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate has a molecular weight of 933.99 g/mol, XLogP of 11.39, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoyl 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is sourced from PubChem (CID 87238075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).