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

C18H16F3N3O3 — CID 69244109

IUPAC2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O.C2HF3O2/c1-11(2)12-5-7-13(8-6-12)15-18-19-16(20-15)14-4-3-9-17-10-14;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyVULZSPRZGZWICN-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.56
Rot. Bonds3

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

2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 69244109) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID69244109
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O.C2HF3O2/c1-11(2)12-5-7-13(8-6-12)15-18-19-16(20-15)14-4-3-9-17-10-14;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyVULZSPRZGZWICN-UHFFFAOYSA-N
XLogP4.56
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 69244109) is 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is CC(C)c1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is VULZSPRZGZWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.C2HF3O2/c1-11(2)12-5-7-13(8-6-12)15-18-19-16(20-15)14-4-3-9-17-10-14;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7).
What are the key properties of 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 379.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69244109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).