2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

C21H23FN4O4 — CID 37404298

IUPAC2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H23FN4O4/c1-15-18(3-2-4-19(15)26(29)30)23-20(27)14-24-9-11-25(12-10-24)21(28)13-16-5-7-17(22)8-6-16/h2-8H,9-14H2,1H3,(H,23,27)
InChIKeyBMXCVLWOUBDROO-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 37404298) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID37404298
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H23FN4O4/c1-15-18(3-2-4-19(15)26(29)30)23-20(27)14-24-9-11-25(12-10-24)21(28)13-16-5-7-17(22)8-6-16/h2-8H,9-14H2,1H3,(H,23,27)
InChIKeyBMXCVLWOUBDROO-UHFFFAOYSA-N
XLogP2.37
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.37
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'}

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 24615917
N-(2,6-diethylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404084
N-(2,6-dimethylphenyl)-2-[4-[2-(4-nitrophenyl)acetyl]piperazin-1-yl]acetamide
CID 9021521
N-(2-ethyl-6-methylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404317
N-(2-benzoylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682168
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849496
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 37404298) is 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is BMXCVLWOUBDROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-15-18(3-2-4-19(15)26(29)30)23-20(27)14-24-9-11-25(12-10-24)21(28)13-16-5-7-17(22)8-6-16/h2-8H,9-14H2,1H3,(H,23,27).
What are the key properties of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 414.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 37404298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).