1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

C30H31N3O3 — CID 23798025

IUPAC1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(C(=O)N2CCNCC2)C(c2ccccc2)C(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-21(34)33-27(23-13-7-3-8-14-23)26(29(35)24-15-9-4-10-16-24)25(22-11-5-2-6-12-22)28(33)30(36)32-19-17-31-18-20-32/h2-16,25-28,31H,17-20H2,1H3
InChIKeyVXKCNXDFOGYUNE-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 23798025) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID23798025
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(C(=O)N2CCNCC2)C(c2ccccc2)C(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-21(34)33-27(23-13-7-3-8-14-23)26(29(35)24-15-9-4-10-16-24)25(22-11-5-2-6-12-22)28(33)30(36)32-19-17-31-18-20-32/h2-16,25-28,31H,17-20H2,1H3
InChIKeyVXKCNXDFOGYUNE-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 23798025) is 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C(C(=O)N2CCNCC2)C(c2ccccc2)C(C(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VXKCNXDFOGYUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21(34)33-27(23-13-7-3-8-14-23)26(29(35)24-15-9-4-10-16-24)25(22-11-5-2-6-12-22)28(33)30(36)32-19-17-31-18-20-32/h2-16,25-28,31H,17-20H2,1H3.
What are the key properties of 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 481.60 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 23798025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).