2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C20H23FN4O4 — CID 12006206

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O4/c1-14-11-18(25(27)28)19(29-2)12-16(14)22-20(26)13-23-7-9-24(10-8-23)17-6-4-3-5-15(17)21/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyIWSHUCGXXFMAEQ-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 12006206) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID12006206
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O4/c1-14-11-18(25(27)28)19(29-2)12-16(14)22-20(26)13-23-7-9-24(10-8-23)17-6-4-3-5-15(17)21/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyIWSHUCGXXFMAEQ-UHFFFAOYSA-N
XLogP2.81
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 12006206) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is IWSHUCGXXFMAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-14-11-18(25(27)28)19(29-2)12-16(14)22-20(26)13-23-7-9-24(10-8-23)17-6-4-3-5-15(17)21/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 402.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 12006206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).