1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid

C18H21F3N2O5 — CID 68944194

IUPAC1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCCC1CCNCC1)c1ncc(-c2ccco2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O3.C2HF3O2/c19-13(4-1-3-12-6-8-17-9-7-12)16-18-11-15(21-16)14-5-2-10-20-14;3-2(4,5)1(6)7/h2,5,10-12,17H,1,3-4,6-9H2;(H,6,7)
InChIKeyKZRDJPOPBBFORA-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.92
Rot. Bonds6

About 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid

1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 68944194) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID68944194
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCCC1CCNCC1)c1ncc(-c2ccco2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O3.C2HF3O2/c19-13(4-1-3-12-6-8-17-9-7-12)16-18-11-15(21-16)14-5-2-10-20-14;3-2(4,5)1(6)7/h2,5,10-12,17H,1,3-4,6-9H2;(H,6,7)
InChIKeyKZRDJPOPBBFORA-UHFFFAOYSA-N
XLogP3.92
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid (CID 68944194) is 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid is O=C(CCCC1CCNCC1)c1ncc(-c2ccco2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is KZRDJPOPBBFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C2HF3O2/c19-13(4-1-3-12-6-8-17-9-7-12)16-18-11-15(21-16)14-5-2-10-20-14;3-2(4,5)1(6)7/h2,5,10-12,17H,1,3-4,6-9H2;(H,6,7).
What are the key properties of 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-1,3-oxazol-2-yl]-4-piperidin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68944194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).