2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C20H22ClFN4O3 — CID 38516128

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN4O3/c21-16-3-6-18(19(13-16)26(28)29)25-11-9-24(10-12-25)14-20(27)23-8-7-15-1-4-17(22)5-2-15/h1-6,13H,7-12,14H2,(H,23,27)
InChIKeyHVXXZXZJJMIMDV-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.87
Rot. Bonds7

About 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 38516128) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID38516128
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN4O3/c21-16-3-6-18(19(13-16)26(28)29)25-11-9-24(10-12-25)14-20(27)23-8-7-15-1-4-17(22)5-2-15/h1-6,13H,7-12,14H2,(H,23,27)
InChIKeyHVXXZXZJJMIMDV-UHFFFAOYSA-N
XLogP2.87
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 31372103
1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 25413876
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16593579
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 644372
N-[2-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687762
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2109300
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 78787213
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 36856314
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 55912843
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 38516128) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is O=C(CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is HVXXZXZJJMIMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c21-16-3-6-18(19(13-16)26(28)29)25-11-9-24(10-12-25)14-20(27)23-8-7-15-1-4-17(22)5-2-15/h1-6,13H,7-12,14H2,(H,23,27).
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 420.87 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 38516128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).