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

C24H16F3N3O3S — CID 157349337

IUPAC2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C24H16F3N3O3S/c1-13(23(31)32)30-10-9-15-11-16(7-8-18(15)30)21-28-22(33-29-21)19-12-17(14-5-3-2-4-6-14)20(34-19)24(25,26)27/h2-13H,1H3,(H,31,32)
InChIKeyBHIOALOHYYBJDV-UHFFFAOYSA-N
MW483.47 g/mol
LogP6.75
Rot. Bonds5

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

2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 157349337) has the molecular formula C24H16F3N3O3S and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID157349337
Molecular FormulaC24H16F3N3O3S
Molecular Weight483.47 g/mol
Exact Mass483.09
IUPAC Name2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C24H16F3N3O3S/c1-13(23(31)32)30-10-9-15-11-16(7-8-18(15)30)21-28-22(33-29-21)19-12-17(14-5-3-2-4-6-14)20(34-19)24(25,26)27/h2-13H,1H3,(H,31,32)
InChIKeyBHIOALOHYYBJDV-UHFFFAOYSA-N
XLogP6.75
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318357
5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 4077460
ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
CID 59316771
3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 59434160
3-(3-methyl-4-pyridinyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 25110359
1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde
CID 89029322
2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955622
butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 159069145
2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 69228223
3-(1H-indazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 141217820
ethyl N-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 140613015
2-[6-(trifluoromethyl)indol-1-yl]propanoic acid
CID 123394835

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 157349337) is 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is CC(C(=O)O)n1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is BHIOALOHYYBJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O3S/c1-13(23(31)32)30-10-9-15-11-16(7-8-18(15)30)21-28-22(33-29-21)19-12-17(14-5-3-2-4-6-14)20(34-19)24(25,26)27/h2-13H,1H3,(H,31,32).
What are the key properties of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 483.47 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 157349337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).