N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide

C23H23FN4O4 — CID 41234708

IUPACN-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23FN4O4/c24-18-5-9-19(10-6-18)26-11-13-27(14-12-26)21(22-2-1-15-32-22)16-25-23(29)17-3-7-20(8-4-17)28(30)31/h1-10,15,21H,11-14,16H2,(H,25,29)/t21-/m1/s1
InChIKeyUJILUNVBZGOILQ-OAQYLSRUSA-N
MW438.46 g/mol
LogP3.62
Rot. Bonds7

About N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide

N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide (PubChem CID 41234708) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide
PubChem CID41234708
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23FN4O4/c24-18-5-9-19(10-6-18)26-11-13-27(14-12-26)21(22-2-1-15-32-22)16-25-23(29)17-3-7-20(8-4-17)28(30)31/h1-10,15,21H,11-14,16H2,(H,25,29)/t21-/m1/s1
InChIKeyUJILUNVBZGOILQ-OAQYLSRUSA-N
XLogP3.62
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
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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Related Compounds

4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]benzamide
CID 16809868
4-fluoro-N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 7163045
4-ethoxy-N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]benzamide
CID 41234704
N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide
CID 7162631
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]acetamide
CID 7162857
4-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]benzamide
CID 16809917
N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7162865
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-2-methylpropanamide
CID 16809878
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]propanamide
CID 16809877
N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
CID 41234278
N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]cyclopropanecarboxamide
CID 7162829
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 7525557

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide (CID 41234708) is N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide is O=C(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
The InChIKey is UJILUNVBZGOILQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23FN4O4/c24-18-5-9-19(10-6-18)26-11-13-27(14-12-26)21(22-2-1-15-32-22)16-25-23(29)17-3-7-20(8-4-17)28(30)31/h1-10,15,21H,11-14,16H2,(H,25,29)/t21-/m1/s1.
What are the key properties of N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide has a molecular weight of 438.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 41234708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).