4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol

C23H26FNO2 — CID 16676314

IUPAC4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCC(O)(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H26FNO2/c1-22(2,26)12-11-18-7-9-19(10-8-18)17-25-15-13-23(27,14-16-25)20-5-3-4-6-21(20)24/h3-10,26-27H,13-17H2,1-2H3
InChIKeyPXKZBCITQTYVRJ-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.43
Rot. Bonds3

About 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol

4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol (PubChem CID 16676314) has the molecular formula C23H26FNO2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol
PubChem CID16676314
Molecular FormulaC23H26FNO2
Molecular Weight367.46 g/mol
Exact Mass367.19
IUPAC Name4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCC(O)(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H26FNO2/c1-22(2,26)12-11-18-7-9-19(10-8-18)17-25-15-13-23(27,14-16-25)20-5-3-4-6-21(20)24/h3-10,26-27H,13-17H2,1-2H3
InChIKeyPXKZBCITQTYVRJ-UHFFFAOYSA-N
XLogP3.43
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol (CID 16676314) is 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol is CC(C)(O)C#Cc1ccc(CN2CCC(O)(c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is PXKZBCITQTYVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2/c1-22(2,26)12-11-18-7-9-19(10-8-18)17-25-15-13-23(27,14-16-25)20-5-3-4-6-21(20)24/h3-10,26-27H,13-17H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol?
4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol has a molecular weight of 367.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 16676314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).