2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile

C27H25N3O — CID 14966970

IUPAC2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile
SMILESN#CC(=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C27H25N3O/c28-19-26(24-12-7-15-29-20-24)23-13-16-30(17-14-23)27(31)18-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,15,20,25H,13-14,16-18H2
InChIKeyJSIZGZYXULERFB-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.20
Rot. Bonds5

About 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile

2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile (PubChem CID 14966970) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile.

Molecular Properties

Compound Name2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile
PubChem CID14966970
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile
SMILESN#CC(=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C27H25N3O/c28-19-26(24-12-7-15-29-20-24)23-13-16-30(17-14-23)27(31)18-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,15,20,25H,13-14,16-18H2
InChIKeyJSIZGZYXULERFB-UHFFFAOYSA-N
XLogP5.20
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile?
The IUPAC name of 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile (CID 14966970) is 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile.
What is the SMILES notation for 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile?
The canonical SMILES for 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile is N#CC(=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1)c1cccnc1.
What is the InChIKey of 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile?
The InChIKey is JSIZGZYXULERFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c28-19-26(24-12-7-15-29-20-24)23-13-16-30(17-14-23)27(31)18-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,15,20,25H,13-14,16-18H2.
What are the key properties of 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile?
2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile has a molecular weight of 407.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]-2-pyridin-3-ylacetonitrile is sourced from PubChem (CID 14966970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).