[4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C20H18FNO2 — CID 53338975

IUPAC[4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2ccccc2F)cc1)N1CCC(O)CC1
InChIInChI=1S/C20H18FNO2/c21-19-4-2-1-3-16(19)8-5-15-6-9-17(10-7-15)20(24)22-13-11-18(23)12-14-22/h1-4,6-7,9-10,18,23H,11-14H2
InChIKeySHNGUIIJUWFOHK-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.82
Rot. Bonds1

About [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 53338975) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID53338975
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name[4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2ccccc2F)cc1)N1CCC(O)CC1
InChIInChI=1S/C20H18FNO2/c21-19-4-2-1-3-16(19)8-5-15-6-9-17(10-7-15)20(24)22-13-11-18(23)12-14-22/h1-4,6-7,9-10,18,23H,11-14H2
InChIKeySHNGUIIJUWFOHK-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 53338975) is [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(C#Cc2ccccc2F)cc1)N1CCC(O)CC1.
What is the InChIKey of [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is SHNGUIIJUWFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c21-19-4-2-1-3-16(19)8-5-15-6-9-17(10-7-15)20(24)22-13-11-18(23)12-14-22/h1-4,6-7,9-10,18,23H,11-14H2.
What are the key properties of [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 323.37 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluorophenyl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 53338975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).