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

C28H23F3N4O3 — CID 59316803

IUPACethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C28H23F3N4O3/c1-2-37-25(36)9-6-14-35-24-13-11-19(15-21(24)17-32-35)26-33-27(38-34-26)20-10-12-22(18-7-4-3-5-8-18)23(16-20)28(29,30)31/h3-5,7-8,10-13,15-17H,2,6,9,14H2,1H3
InChIKeyJUIDAEHZSSIKJC-UHFFFAOYSA-N
MW520.51 g/mol
LogP6.78
Rot. Bonds8

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

ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (PubChem CID 59316803) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
PubChem CID59316803
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Nameethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C28H23F3N4O3/c1-2-37-25(36)9-6-14-35-24-13-11-19(15-21(24)17-32-35)26-33-27(38-34-26)20-10-12-22(18-7-4-3-5-8-18)23(16-20)28(29,30)31/h3-5,7-8,10-13,15-17H,2,6,9,14H2,1H3
InChIKeyJUIDAEHZSSIKJC-UHFFFAOYSA-N
XLogP6.78
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 42638060
Methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate
CID 57391213
4-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 57396479
3-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 57398267
5-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoic acid
CID 57401701
3-(1H-indazol-5-yl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 46829741
Ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
CID 57391212
US11352339, Example 151
CID 165112472
Ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate
CID 10297830
[5-[1-(Naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
CID 42637067
3-[1-[(3,4-Difluorophenyl)methyl]pyrazol-3-yl]-5-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 145970771
3-(1-Propan-2-ylindol-5-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 156494034

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (CID 59316803) is ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is CCOC(=O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The InChIKey is JUIDAEHZSSIKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-2-37-25(36)9-6-14-35-24-13-11-19(15-21(24)17-32-35)26-33-27(38-34-26)20-10-12-22(18-7-4-3-5-8-18)23(16-20)28(29,30)31/h3-5,7-8,10-13,15-17H,2,6,9,14H2,1H3.
What are the key properties of ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate has a molecular weight of 520.51 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is sourced from PubChem (CID 59316803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).