3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile

C21H21FN2O — CID 67878154

IUPAC3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=C(O)C1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O/c22-19-8-6-17(7-9-19)20(14-23)21(25)18-10-12-24(13-11-18)15-16-4-2-1-3-5-16/h1-9,18,25H,10-13,15H2
InChIKeyJBDBEFAQGPKIRT-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.53
Rot. Bonds4

About 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile

3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 67878154) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID67878154
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=C(O)C1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O/c22-19-8-6-17(7-9-19)20(14-23)21(25)18-10-12-24(13-11-18)15-16-4-2-1-3-5-16/h1-9,18,25H,10-13,15H2
InChIKeyJBDBEFAQGPKIRT-UHFFFAOYSA-N
XLogP4.53
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile (CID 67878154) is 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile is N#CC(=C(O)C1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is JBDBEFAQGPKIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-19-8-6-17(7-9-19)20(14-23)21(25)18-10-12-24(13-11-18)15-16-4-2-1-3-5-16/h1-9,18,25H,10-13,15H2.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 336.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 67878154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).