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

C26H24F3N3O3 — CID 24987452

IUPAC3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)21-15-17(9-10-18(21)16-5-2-1-3-6-16)25-30-24(31-35-25)20-7-4-8-22-19(20)11-13-32(22)14-12-23(33)34/h4,7-11,13,15-16H,1-3,5-6,12,14H2,(H,33,34)
InChIKeyFONMSGPEBHUUIV-UHFFFAOYSA-N
MW483.49 g/mol
LogP6.90
Rot. Bonds6

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

3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24987452) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24987452
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)21-15-17(9-10-18(21)16-5-2-1-3-6-16)25-30-24(31-35-25)20-7-4-8-22-19(20)11-13-32(22)14-12-23(33)34/h4,7-11,13,15-16H,1-3,5-6,12,14H2,(H,33,34)
InChIKeyFONMSGPEBHUUIV-UHFFFAOYSA-N
XLogP6.90
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24987452) is 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2c(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)cccc21.
What is the InChIKey of 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is FONMSGPEBHUUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c27-26(28,29)21-15-17(9-10-18(21)16-5-2-1-3-6-16)25-30-24(31-35-25)20-7-4-8-22-19(20)11-13-32(22)14-12-23(33)34/h4,7-11,13,15-16H,1-3,5-6,12,14H2,(H,33,34).
What are the key properties of 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 483.49 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24987452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).