2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide

C26H26FN5O4 — CID 2944138

IUPAC2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C26H26FN5O4/c27-22-8-4-5-9-24(22)29-26(34)21-16-20(32(35)36)10-11-23(21)28-25(33)18-31-14-12-30(13-15-31)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2,(H,28,33)(H,29,34)
InChIKeySAJUMWGDQUCTNA-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.74
Rot. Bonds8

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

2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide (PubChem CID 2944138) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide
PubChem CID2944138
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIInChI=1S/C26H26FN5O4/c27-22-8-4-5-9-24(22)29-26(34)21-16-20(32(35)36)10-11-23(21)28-25(33)18-31-14-12-30(13-15-31)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2,(H,28,33)(H,29,34)
InChIKeySAJUMWGDQUCTNA-UHFFFAOYSA-N
XLogP3.74
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
The IUPAC name of 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide (CID 2944138) is 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
The canonical SMILES for 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide is O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
The InChIKey is SAJUMWGDQUCTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c27-22-8-4-5-9-24(22)29-26(34)21-16-20(32(35)36)10-11-23(21)28-25(33)18-31-14-12-30(13-15-31)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2,(H,28,33)(H,29,34).
What are the key properties of 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide?
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide has a molecular weight of 491.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2-fluorophenyl)-5-nitrobenzamide is sourced from PubChem (CID 2944138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).