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

C19H18F3N3O4 — CID 68720867

IUPAC2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCCCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O2.C2HF3O2/c1-2-3-11-21-15-8-6-13(7-9-15)16-19-20-17(22-16)14-5-4-10-18-12-14;3-2(4,5)1(6)7/h4-10,12H,2-3,11H2,1H3;(H,6,7)
InChIKeyVZHOOLPYFBUIOK-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.61
Rot. Bonds6

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

2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 68720867) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID68720867
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCCCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O2.C2HF3O2/c1-2-3-11-21-15-8-6-13(7-9-15)16-19-20-17(22-16)14-5-4-10-18-12-14;3-2(4,5)1(6)7/h4-10,12H,2-3,11H2,1H3;(H,6,7)
InChIKeyVZHOOLPYFBUIOK-UHFFFAOYSA-N
XLogP4.61
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 68720867) is 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is CCCCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is VZHOOLPYFBUIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.C2HF3O2/c1-2-3-11-21-15-8-6-13(7-9-15)16-19-20-17(22-16)14-5-4-10-18-12-14;3-2(4,5)1(6)7/h4-10,12H,2-3,11H2,1H3;(H,6,7).
What are the key properties of 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 409.36 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68720867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).