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

C25H22F3N4O3- — CID 59316741

IUPAC3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESO=C([O-])CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34/h6-9,12-15H,1-5,10-11H2,(H,33,34)/p-1
InChIKeyQGFXDMYAOMIAAG-UHFFFAOYSA-M
MW483.47 g/mol
LogP4.96
Rot. Bonds6

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

3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (PubChem CID 59316741) has the molecular formula C25H22F3N4O3- and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
PubChem CID59316741
Molecular FormulaC25H22F3N4O3-
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Name3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESO=C([O-])CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34/h6-9,12-15H,1-5,10-11H2,(H,33,34)/p-1
InChIKeyQGFXDMYAOMIAAG-UHFFFAOYSA-M
XLogP4.96
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The IUPAC name of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (CID 59316741) is 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.
What is the SMILES notation for 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The canonical SMILES for 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is O=C([O-])CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The InChIKey is QGFXDMYAOMIAAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34/h6-9,12-15H,1-5,10-11H2,(H,33,34)/p-1.
What are the key properties of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate has a molecular weight of 483.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is sourced from PubChem (CID 59316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).