2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile

C25H22N2O — CID 68630760

IUPAC2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C25H22N2O/c26-19-25(21-12-6-2-7-13-21,22-14-8-3-9-15-22)23-16-17-27(18-23)24(28)20-10-4-1-5-11-20/h1-15,23H,16-18H2
InChIKeySOQLHLLOGJVPME-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.66
Rot. Bonds4

About 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile

2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile (PubChem CID 68630760) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile.

Molecular Properties

Compound Name2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile
PubChem CID68630760
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C25H22N2O/c26-19-25(21-12-6-2-7-13-21,22-14-8-3-9-15-22)23-16-17-27(18-23)24(28)20-10-4-1-5-11-20/h1-15,23H,16-18H2
InChIKeySOQLHLLOGJVPME-UHFFFAOYSA-N
XLogP4.66
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile?
The IUPAC name of 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile (CID 68630760) is 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile.
What is the SMILES notation for 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile?
The canonical SMILES for 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile is N#CC(c1ccccc1)(c1ccccc1)C1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile?
The InChIKey is SOQLHLLOGJVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O/c26-19-25(21-12-6-2-7-13-21,22-14-8-3-9-15-22)23-16-17-27(18-23)24(28)20-10-4-1-5-11-20/h1-15,23H,16-18H2.
What are the key properties of 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile?
2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile has a molecular weight of 366.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile is sourced from PubChem (CID 68630760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).