(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide

C17H21FN2O3 — CID 110009870

IUPAC(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide
SMILESCC1CCCN(C(=O)/C=C/C(=O)Nc2ccc(F)cc2)C1CO
InChIInChI=1S/C17H21FN2O3/c1-12-3-2-10-20(15(12)11-21)17(23)9-8-16(22)19-14-6-4-13(18)5-7-14/h4-9,12,15,21H,2-3,10-11H2,1H3,(H,19,22)/b9-8+
InChIKeyGZSSMRAJSNYMIR-CMDGGOBGSA-N
MW320.36 g/mol
LogP1.94
Rot. Bonds4

About (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide

(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide (PubChem CID 110009870) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide
PubChem CID110009870
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide
SMILESCC1CCCN(C(=O)/C=C/C(=O)Nc2ccc(F)cc2)C1CO
InChIInChI=1S/C17H21FN2O3/c1-12-3-2-10-20(15(12)11-21)17(23)9-8-16(22)19-14-6-4-13(18)5-7-14/h4-9,12,15,21H,2-3,10-11H2,1H3,(H,19,22)/b9-8+
InChIKeyGZSSMRAJSNYMIR-CMDGGOBGSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide?
The IUPAC name of (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide (CID 110009870) is (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide is CC1CCCN(C(=O)/C=C/C(=O)Nc2ccc(F)cc2)C1CO.
What is the InChIKey of (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide?
The InChIKey is GZSSMRAJSNYMIR-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-12-3-2-10-20(15(12)11-21)17(23)9-8-16(22)19-14-6-4-13(18)5-7-14/h4-9,12,15,21H,2-3,10-11H2,1H3,(H,19,22)/b9-8+.
What are the key properties of (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide?
(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide has a molecular weight of 320.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide is sourced from PubChem (CID 110009870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).