(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide

C18H23FN2O3 — CID 110009436

IUPAC(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide
SMILESCCC1(CO)CCN(C(=O)/C=C/C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O3/c1-2-18(13-22)9-11-21(12-10-18)17(24)8-7-16(23)20-15-5-3-14(19)4-6-15/h3-8,22H,2,9-13H2,1H3,(H,20,23)/b8-7+
InChIKeyMUFNZMNIITWFLO-BQYQJAHWSA-N
MW334.39 g/mol
LogP2.33
Rot. Bonds5

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

(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide (PubChem CID 110009436) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide
PubChem CID110009436
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide
SMILESCCC1(CO)CCN(C(=O)/C=C/C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O3/c1-2-18(13-22)9-11-21(12-10-18)17(24)8-7-16(23)20-15-5-3-14(19)4-6-15/h3-8,22H,2,9-13H2,1H3,(H,20,23)/b8-7+
InChIKeyMUFNZMNIITWFLO-BQYQJAHWSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.33
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)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide (CID 110009436) is (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide is CCC1(CO)CCN(C(=O)/C=C/C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide?
The InChIKey is MUFNZMNIITWFLO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-2-18(13-22)9-11-21(12-10-18)17(24)8-7-16(23)20-15-5-3-14(19)4-6-15/h3-8,22H,2,9-13H2,1H3,(H,20,23)/b8-7+.
What are the key properties of (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide?
(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide has a molecular weight of 334.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 110009436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).