3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid

C20H12F6N4O3 — CID 57394721

IUPAC3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2ccc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cc2[nH]1
InChIInChI=1S/C20H12F6N4O3/c21-19(22,23)11-5-10(6-12(8-11)20(24,25)26)18-29-17(30-33-18)9-1-2-13-14(7-9)28-15(27-13)3-4-16(31)32/h1-2,5-8H,3-4H2,(H,27,28)(H,31,32)
InChIKeyQZVQSAFMVMIKTL-UHFFFAOYSA-N
MW470.33 g/mol
LogP5.33
Rot. Bonds5

About 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid

3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid (PubChem CID 57394721) has the molecular formula C20H12F6N4O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid
PubChem CID57394721
Molecular FormulaC20H12F6N4O3
Molecular Weight470.33 g/mol
Exact Mass470.08
IUPAC Name3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2ccc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cc2[nH]1
InChIInChI=1S/C20H12F6N4O3/c21-19(22,23)11-5-10(6-12(8-11)20(24,25)26)18-29-17(30-33-18)9-1-2-13-14(7-9)28-15(27-13)3-4-16(31)32/h1-2,5-8H,3-4H2,(H,27,28)(H,31,32)
InChIKeyQZVQSAFMVMIKTL-UHFFFAOYSA-N
XLogP5.33
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid (CID 57394721) is 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid is O=C(O)CCc1nc2ccc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cc2[nH]1.
What is the InChIKey of 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid?
The InChIKey is QZVQSAFMVMIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N4O3/c21-19(22,23)11-5-10(6-12(8-11)20(24,25)26)18-29-17(30-33-18)9-1-2-13-14(7-9)28-15(27-13)3-4-16(31)32/h1-2,5-8H,3-4H2,(H,27,28)(H,31,32).
What are the key properties of 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid?
3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid has a molecular weight of 470.33 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 57394721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).