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

C27H20F3N3O3 — CID 24987830

IUPAC4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C27H20F3N3O3/c28-27(29,30)22-16-18(11-12-19(22)17-6-2-1-3-7-17)26-31-25(32-36-26)21-8-4-9-23-20(21)13-15-33(23)14-5-10-24(34)35/h1-4,6-9,11-13,15-16H,5,10,14H2,(H,34,35)
InChIKeyLMXLJFSUXSWIFZ-UHFFFAOYSA-N
MW491.47 g/mol
LogP6.91
Rot. Bonds7

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

4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid (PubChem CID 24987830) has the molecular formula C27H20F3N3O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
PubChem CID24987830
Molecular FormulaC27H20F3N3O3
Molecular Weight491.47 g/mol
Exact Mass491.15
IUPAC Name4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C27H20F3N3O3/c28-27(29,30)22-16-18(11-12-19(22)17-6-2-1-3-7-17)26-31-25(32-36-26)21-8-4-9-23-20(21)13-15-33(23)14-5-10-24(34)35/h1-4,6-9,11-13,15-16H,5,10,14H2,(H,34,35)
InChIKeyLMXLJFSUXSWIFZ-UHFFFAOYSA-N
XLogP6.91
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-(5-(3,5-Bis(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 44156478
4-[5-[5-[4-Ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44548010
N-(9-Ethyl-9H-carbazol-3-yl)-3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)propanamide
CID 25033872
4-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 57396479
5-[3,5-bis(trifluoromethyl)phenyl]-3-(1H-indol-5-yl)-1,2,4-oxadiazole
CID 57398268
4-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid
CID 57399929
3-Benzyl-5-(1-pentyl-1H-indol-3-yl)-1,2,4-oxadiazole
CID 9924288
3-Benzyl-5-1-(2-(piperidine-1-yl)ethyl)-1H-indol-3-yl)-1,2,4-oxadiazole
CID 10200181
5-(4-butylphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 155536091
5-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 155545858
Bzodz-epyr
CID 9842447
3-(Naphthalen-2-ylmethyl)-5-[1-(2-pyrrolidin-1-ylethyl)indol-3-yl]-1,2,4-oxadiazole
CID 10180595

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid (CID 24987830) is 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid is O=C(O)CCCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21.
What is the InChIKey of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The InChIKey is LMXLJFSUXSWIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3/c28-27(29,30)22-16-18(11-12-19(22)17-6-2-1-3-7-17)26-31-25(32-36-26)21-8-4-9-23-20(21)13-15-33(23)14-5-10-24(34)35/h1-4,6-9,11-13,15-16H,5,10,14H2,(H,34,35).
What are the key properties of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid has a molecular weight of 491.47 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]indol-1-yl]butanoic acid is sourced from PubChem (CID 24987830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).