2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide

C25H23ClFN5O4 — CID 2944497

IUPAC2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide
SMILESO=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C25H23ClFN5O4/c26-17-4-3-5-18(14-17)31-12-10-30(11-13-31)16-24(33)28-22-9-8-19(32(35)36)15-20(22)25(34)29-23-7-2-1-6-21(23)27/h1-9,14-15H,10-13,16H2,(H,28,33)(H,29,34)
InChIKeyHCMHOODKJMABBU-UHFFFAOYSA-N
MW511.94 g/mol
LogP4.40
Rot. Bonds7

About 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide

2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide (PubChem CID 2944497) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide
PubChem CID2944497
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide
SMILESO=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C25H23ClFN5O4/c26-17-4-3-5-18(14-17)31-12-10-30(11-13-31)16-24(33)28-22-9-8-19(32(35)36)15-20(22)25(34)29-23-7-2-1-6-21(23)27/h1-9,14-15H,10-13,16H2,(H,28,33)(H,29,34)
InChIKeyHCMHOODKJMABBU-UHFFFAOYSA-N
XLogP4.40
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide 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

(4-(3-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 26365758
(4-(4-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580261
1-(4-(4-(2-(Cyclohexylamino)-5-nitrobenzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580713
2-(4-Benzylpiperazin-1-yl)-5-nitrobenzamide
CID 2887476
N-(4-anilinophenyl)-4-chloro-2-nitrobenzamide
CID 3500304
1-(3-Chlorophenyl)-4-(3-nitrobenzoyl)piperazine
CID 710716
N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-2-nitrobenzamide
CID 960353
N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2932899
N-(2-benzoyl-4-nitrophenyl)-2-(4-methyl-1-piperazinyl)acetamide
CID 2941227
2-{[(4-benzyl-1-piperazinyl)acetyl]amino}-N-(2-fluorophenyl)-5-nitrobenzamide
CID 2944138
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 2949086
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2973330

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
The IUPAC name of 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide (CID 2944497) is 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
The canonical SMILES for 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide is O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
The InChIKey is HCMHOODKJMABBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c26-17-4-3-5-18(14-17)31-12-10-30(11-13-31)16-24(33)28-22-9-8-19(32(35)36)15-20(22)25(34)29-23-7-2-1-6-21(23)27/h1-9,14-15H,10-13,16H2,(H,28,33)(H,29,34).
What are the key properties of 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide has a molecular weight of 511.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide is sourced from PubChem (CID 2944497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).