2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C20H26ClFN4O3 — CID 24793909

IUPAC2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C20H26ClFN4O3/c21-15-4-1-5-16(22)14(15)13-26-11-8-24-20(29)17(26)12-18(27)23-7-3-10-25-9-2-6-19(25)28/h1,4-5,17H,2-3,6-13H2,(H,23,27)(H,24,29)
InChIKeyLCZWPLHEMGIYSG-UHFFFAOYSA-N
MW424.90 g/mol
LogP1.30
Rot. Bonds8

About 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 24793909) has the molecular formula C20H26ClFN4O3 and a molecular weight of 424.90 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID24793909
Molecular FormulaC20H26ClFN4O3
Molecular Weight424.90 g/mol
Exact Mass424.17
IUPAC Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C20H26ClFN4O3/c21-15-4-1-5-16(22)14(15)13-26-11-8-24-20(29)17(26)12-18(27)23-7-3-10-25-9-2-6-19(25)28/h1,4-5,17H,2-3,6-13H2,(H,23,27)(H,24,29)
InChIKeyLCZWPLHEMGIYSG-UHFFFAOYSA-N
XLogP1.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 24793909) is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCN1CCCC1=O.
What is the InChIKey of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is LCZWPLHEMGIYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O3/c21-15-4-1-5-16(22)14(15)13-26-11-8-24-20(29)17(26)12-18(27)23-7-3-10-25-9-2-6-19(25)28/h1,4-5,17H,2-3,6-13H2,(H,23,27)(H,24,29).
What are the key properties of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 424.90 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 24793909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).