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

C52H48F3N9O6 — CID 87238074

IUPAC4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESCCc1cc(-c2nc(-c3cccc4c3cnn4CCCC(=O)O)no2)ccc1N1CCCCC1.O=C(O)CCCn1ncc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H19F3N4O3.C26H29N5O3/c27-26(28,29)21-14-17(11-12-18(21)16-6-2-1-3-7-16)25-31-24(32-36-25)19-8-4-9-22-20(19)15-30-33(22)13-5-10-23(34)35;1-2-18-16-19(11-12-22(18)30-13-4-3-5-14-30)26-28-25(29-34-26)20-8-6-9-23-21(20)17-27-31(23)15-7-10-24(32)33/h1-4,6-9,11-12,14-15H,5,10,13H2,(H,34,35);6,8-9,11-12,16-17H,2-5,7,10,13-15H2,1H3,(H,32,33)
InChIKeyXBMBVRPTSZQOBP-UHFFFAOYSA-N
MW952.01 g/mol
LogP11.47
Rot. Bonds15

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

4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (PubChem CID 87238074) has the molecular formula C52H48F3N9O6 and a molecular weight of 952.01 g/mol. Its IUPAC name is 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
PubChem CID87238074
Molecular FormulaC52H48F3N9O6
Molecular Weight952.01 g/mol
Exact Mass951.37
IUPAC Name4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESCCc1cc(-c2nc(-c3cccc4c3cnn4CCCC(=O)O)no2)ccc1N1CCCCC1.O=C(O)CCCn1ncc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H19F3N4O3.C26H29N5O3/c27-26(28,29)21-14-17(11-12-18(21)16-6-2-1-3-7-16)25-31-24(32-36-25)19-8-4-9-22-20(19)15-30-33(22)13-5-10-23(34)35;1-2-18-16-19(11-12-22(18)30-13-4-3-5-14-30)26-28-25(29-34-26)20-8-6-9-23-21(20)17-27-31(23)15-7-10-24(32)33/h1-4,6-9,11-12,14-15H,5,10,13H2,(H,34,35);6,8-9,11-12,16-17H,2-5,7,10,13-15H2,1H3,(H,32,33)
InChIKeyXBMBVRPTSZQOBP-UHFFFAOYSA-N
XLogP11.47
TPSA191.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.01
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (CID 87238074) is 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is CCc1cc(-c2nc(-c3cccc4c3cnn4CCCC(=O)O)no2)ccc1N1CCCCC1.O=C(O)CCCn1ncc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21.
What is the InChIKey of 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The InChIKey is XBMBVRPTSZQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3.C26H29N5O3/c27-26(28,29)21-14-17(11-12-18(21)16-6-2-1-3-7-16)25-31-24(32-36-25)19-8-4-9-22-20(19)15-30-33(22)13-5-10-23(34)35;1-2-18-16-19(11-12-22(18)30-13-4-3-5-14-30)26-28-25(29-34-26)20-8-6-9-23-21(20)17-27-31(23)15-7-10-24(32)33/h1-4,6-9,11-12,14-15H,5,10,13H2,(H,34,35);6,8-9,11-12,16-17H,2-5,7,10,13-15H2,1H3,(H,32,33).
What are the key properties of 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid has a molecular weight of 952.01 g/mol, XLogP of 11.47, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-ethyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is sourced from PubChem (CID 87238074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).