(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

C20H21FN2O2 — CID 75407583

IUPAC(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O2/c21-18-4-2-16(3-5-18)20(25)17-9-13-23(14-10-17)19(24)6-1-15-7-11-22-12-8-15/h1-8,11-12,17,20,25H,9-10,13-14H2/b6-1+
InChIKeyIBPJYIJVPIQVIT-LZCJLJQNSA-N
MW340.40 g/mol
LogP3.21
Rot. Bonds4

About (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 75407583) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
PubChem CID75407583
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O2/c21-18-4-2-16(3-5-18)20(25)17-9-13-23(14-10-17)19(24)6-1-15-7-11-22-12-8-15/h1-8,11-12,17,20,25H,9-10,13-14H2/b6-1+
InChIKeyIBPJYIJVPIQVIT-LZCJLJQNSA-N
XLogP3.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 98444599
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 75407584
(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 95980836
(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one
CID 111109413
1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 124618206
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 111434248
2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
7-bicyclo[4.1.0]heptanyl-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111520537
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261
N-(dicyclopropylmethyl)-4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxamide
CID 111109553

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (CID 75407583) is (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccncc1)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is IBPJYIJVPIQVIT-LZCJLJQNSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-18-4-2-16(3-5-18)20(25)17-9-13-23(14-10-17)19(24)6-1-15-7-11-22-12-8-15/h1-8,11-12,17,20,25H,9-10,13-14H2/b6-1+.
What are the key properties of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 340.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 75407583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).