2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

C22H16F3N3O4 — CID 68721201

IUPAC2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(COc2ccc(-c3nnc(-c4cccnc4)o3)cc2)cc1
InChIInChI=1S/C20H15N3O2.C2HF3O2/c1-2-5-15(6-3-1)14-24-18-10-8-16(9-11-18)19-22-23-20(25-19)17-7-4-12-21-13-17;3-2(4,5)1(6)7/h1-13H,14H2;(H,6,7)
InChIKeyQIFBFZWOJLHPAR-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.01
Rot. Bonds5

About 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 68721201) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID68721201
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(COc2ccc(-c3nnc(-c4cccnc4)o3)cc2)cc1
InChIInChI=1S/C20H15N3O2.C2HF3O2/c1-2-5-15(6-3-1)14-24-18-10-8-16(9-11-18)19-22-23-20(25-19)17-7-4-12-21-13-17;3-2(4,5)1(6)7/h1-13H,14H2;(H,6,7)
InChIKeyQIFBFZWOJLHPAR-UHFFFAOYSA-N
XLogP5.01
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 68721201) is 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(COc2ccc(-c3nnc(-c4cccnc4)o3)cc2)cc1.
What is the InChIKey of 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QIFBFZWOJLHPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.C2HF3O2/c1-2-5-15(6-3-1)14-24-18-10-8-16(9-11-18)19-22-23-20(25-19)17-7-4-12-21-13-17;3-2(4,5)1(6)7/h1-13H,14H2;(H,6,7).
What are the key properties of 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68721201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).