N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide

C21H24FN5O4 — CID 42390084

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN5O4/c22-18-7-1-2-8-19(18)26-13-11-25(12-14-26)10-4-9-23-20(28)21(29)24-16-5-3-6-17(15-16)27(30)31/h1-3,5-8,15H,4,9-14H2,(H,23,28)(H,24,29)
InChIKeyXICBRTLSUMFXQA-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.00
Rot. Bonds7

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide (PubChem CID 42390084) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
PubChem CID42390084
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN5O4/c22-18-7-1-2-8-19(18)26-13-11-25(12-14-26)10-4-9-23-20(28)21(29)24-16-5-3-6-17(15-16)27(30)31/h1-3,5-8,15H,4,9-14H2,(H,23,28)(H,24,29)
InChIKeyXICBRTLSUMFXQA-UHFFFAOYSA-N
XLogP2.00
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 42390086
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
N'-(3-chlorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269136
N'-(4-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389939
N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390054
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269193
N'-(2-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390070
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-methyloxamide
CID 42269225
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide (CID 42390084) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide is O=C(NCCCN1CCN(c2ccccc2F)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide?
The InChIKey is XICBRTLSUMFXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c22-18-7-1-2-8-19(18)26-13-11-25(12-14-26)10-4-9-23-20(28)21(29)24-16-5-3-6-17(15-16)27(30)31/h1-3,5-8,15H,4,9-14H2,(H,23,28)(H,24,29).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide has a molecular weight of 429.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide is sourced from PubChem (CID 42390084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).