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

C18H16F3N3O4 — CID 68720776

IUPAC2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2.C2HF3O2/c1-2-10-20-14-7-5-12(6-8-14)15-18-19-16(21-15)13-4-3-9-17-11-13;3-2(4,5)1(6)7/h3-9,11H,2,10H2,1H3;(H,6,7)
InChIKeyUFGQBEKKIXTLID-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.22
Rot. Bonds5

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

2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 68720776) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID68720776
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2.C2HF3O2/c1-2-10-20-14-7-5-12(6-8-14)15-18-19-16(21-15)13-4-3-9-17-11-13;3-2(4,5)1(6)7/h3-9,11H,2,10H2,1H3;(H,6,7)
InChIKeyUFGQBEKKIXTLID-UHFFFAOYSA-N
XLogP4.22
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 68720776) is 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is CCCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is UFGQBEKKIXTLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.C2HF3O2/c1-2-10-20-14-7-5-12(6-8-14)15-18-19-16(21-15)13-4-3-9-17-11-13;3-2(4,5)1(6)7/h3-9,11H,2,10H2,1H3;(H,6,7).
What are the key properties of 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 395.34 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68720776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).