4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one

C35H35N3O2 — CID 67447183

IUPAC4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one
SMILESO=C1CN(C(c2ccccc2)c2ccccc2)CCN1CCN1CCC(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C35H35N3O2/c39-32-27-38(33(28-13-5-1-6-14-28)29-15-7-2-8-16-29)26-24-36(32)23-25-37-22-21-35(34(37)40,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,33H,21-27H2
InChIKeyIPAAIMLEYNCLKM-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.14
Rot. Bonds8

About 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one

4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one (PubChem CID 67447183) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one
PubChem CID67447183
Molecular FormulaC35H35N3O2
Molecular Weight529.68 g/mol
Exact Mass529.27
IUPAC Name4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one
SMILESO=C1CN(C(c2ccccc2)c2ccccc2)CCN1CCN1CCC(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C35H35N3O2/c39-32-27-38(33(28-13-5-1-6-14-28)29-15-7-2-8-16-29)26-24-36(32)23-25-37-22-21-35(34(37)40,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,33H,21-27H2
InChIKeyIPAAIMLEYNCLKM-UHFFFAOYSA-N
XLogP5.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one?
The IUPAC name of 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one (CID 67447183) is 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one?
The canonical SMILES for 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one is O=C1CN(C(c2ccccc2)c2ccccc2)CCN1CCN1CCC(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one?
The InChIKey is IPAAIMLEYNCLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O2/c39-32-27-38(33(28-13-5-1-6-14-28)29-15-7-2-8-16-29)26-24-36(32)23-25-37-22-21-35(34(37)40,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,33H,21-27H2.
What are the key properties of 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one?
4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one has a molecular weight of 529.68 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 67447183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).