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

C19H20FNO2S — CID 75407584

IUPAC(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO2S/c20-17-4-2-15(3-5-17)19(23)16-7-10-21(11-8-16)18(22)6-1-14-9-12-24-13-14/h1-6,9,12-13,16,19,23H,7-8,10-11H2/b6-1+
InChIKeyVXXRYAJRIMPVEK-LZCJLJQNSA-N
MW345.44 g/mol
LogP3.87
Rot. Bonds4

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

(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 75407584) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID75407584
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO2S/c20-17-4-2-15(3-5-17)19(23)16-7-10-21(11-8-16)18(22)6-1-14-9-12-24-13-14/h1-6,9,12-13,16,19,23H,7-8,10-11H2/b6-1+
InChIKeyVXXRYAJRIMPVEK-LZCJLJQNSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.87
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

(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 75407583
(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
3-thiophen-3-yl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71960797
(Z)-1-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 98444599
(5-fluoro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111664774
7-bicyclo[4.1.0]heptanyl-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111520537
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 97353958
2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
N-(dicyclopropylmethyl)-4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxamide
CID 111109553
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 75407584) is (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is VXXRYAJRIMPVEK-LZCJLJQNSA-N. The full InChI is InChI=1S/C19H20FNO2S/c20-17-4-2-15(3-5-17)19(23)16-7-10-21(11-8-16)18(22)6-1-14-9-12-24-13-14/h1-6,9,12-13,16,19,23H,7-8,10-11H2/b6-1+.
What are the key properties of (E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 345.44 g/mol, XLogP of 3.87, 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-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 75407584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).