4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol

C24H28FNO2 — CID 45177304

IUPAC4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H28FNO2/c25-23-11-9-21(10-12-23)16-24(19-28)13-3-14-26(18-24)17-22-7-5-20(6-8-22)4-1-2-15-27/h5-12,27-28H,2-3,13-19H2
InChIKeyWTJCSMZUGDPTTJ-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.38
Rot. Bonds6

About 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol

4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol (PubChem CID 45177304) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
PubChem CID45177304
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H28FNO2/c25-23-11-9-21(10-12-23)16-24(19-28)13-3-14-26(18-24)17-22-7-5-20(6-8-22)4-1-2-15-27/h5-12,27-28H,2-3,13-19H2
InChIKeyWTJCSMZUGDPTTJ-UHFFFAOYSA-N
XLogP3.38
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.38
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-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol (CID 45177304) is 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is WTJCSMZUGDPTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2/c25-23-11-9-21(10-12-23)16-24(19-28)13-3-14-26(18-24)17-22-7-5-20(6-8-22)4-1-2-15-27/h5-12,27-28H,2-3,13-19H2.
What are the key properties of 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 381.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 45177304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).