1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

C21H20F4N2O4 — CID 68716789

IUPAC1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(C=CN1CCCCC1)c1ccc(Oc2ccc(F)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN2O2.C2HF3O2/c20-16-5-7-17(8-6-16)24-19-9-4-15(14-21-19)18(23)10-13-22-11-2-1-3-12-22;3-2(4,5)1(6)7/h4-10,13-14H,1-3,11-12H2;(H,6,7)
InChIKeySNLWBSPZRTZMKE-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.83
Rot. Bonds5

About 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 68716789) has the molecular formula C21H20F4N2O4 and a molecular weight of 440.39 g/mol. Its IUPAC name is 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID68716789
Molecular FormulaC21H20F4N2O4
Molecular Weight440.39 g/mol
Exact Mass440.14
IUPAC Name1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(C=CN1CCCCC1)c1ccc(Oc2ccc(F)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN2O2.C2HF3O2/c20-16-5-7-17(8-6-16)24-19-9-4-15(14-21-19)18(23)10-13-22-11-2-1-3-12-22;3-2(4,5)1(6)7/h4-10,13-14H,1-3,11-12H2;(H,6,7)
InChIKeySNLWBSPZRTZMKE-UHFFFAOYSA-N
XLogP4.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 68716789) is 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is O=C(C=CN1CCCCC1)c1ccc(Oc2ccc(F)cc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is SNLWBSPZRTZMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2.C2HF3O2/c20-16-5-7-17(8-6-16)24-19-9-4-15(14-21-19)18(23)10-13-22-11-2-1-3-12-22;3-2(4,5)1(6)7/h4-10,13-14H,1-3,11-12H2;(H,6,7).
What are the key properties of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 440.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-piperidin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68716789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).