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

C52H38F6N8O6 — CID 87238071

IUPAC4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1.O=C(O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/2C26H19F3N4O3/c27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-30-24(32-36-25)17-9-11-22-19(13-17)15-33(31-22)12-4-7-23(34)35;27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-31-24(32-36-25)17-9-11-22-19(13-17)15-30-33(22)12-4-7-23(34)35/h2*1-3,5-6,8-11,13-15H,4,7,12H2,(H,34,35)
InChIKeyHQULMCZLIMCTKR-UHFFFAOYSA-N
MW984.91 g/mol
LogP12.61
Rot. Bonds14

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

4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid (PubChem CID 87238071) has the molecular formula C52H38F6N8O6 and a molecular weight of 984.91 g/mol. Its IUPAC name is 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid
PubChem CID87238071
Molecular FormulaC52H38F6N8O6
Molecular Weight984.91 g/mol
Exact Mass984.28
IUPAC Name4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1.O=C(O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/2C26H19F3N4O3/c27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-30-24(32-36-25)17-9-11-22-19(13-17)15-33(31-22)12-4-7-23(34)35;27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-31-24(32-36-25)17-9-11-22-19(13-17)15-30-33(22)12-4-7-23(34)35/h2*1-3,5-6,8-11,13-15H,4,7,12H2,(H,34,35)
InChIKeyHQULMCZLIMCTKR-UHFFFAOYSA-N
XLogP12.61
TPSA188.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.91
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid (CID 87238071) is 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid is O=C(O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1.O=C(O)CCCn1ncc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid?
The InChIKey is HQULMCZLIMCTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H19F3N4O3/c27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-30-24(32-36-25)17-9-11-22-19(13-17)15-33(31-22)12-4-7-23(34)35;27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-31-24(32-36-25)17-9-11-22-19(13-17)15-30-33(22)12-4-7-23(34)35/h2*1-3,5-6,8-11,13-15H,4,7,12H2,(H,34,35).
What are the key properties of 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid?
4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid has a molecular weight of 984.91 g/mol, XLogP of 12.61, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid;4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid is sourced from PubChem (CID 87238071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).