methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate

C20H20FN3O5 — CID 36589739

IUPACmethyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(c3ccc(C(C)=O)cc3F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN3O5/c1-13(25)14-3-5-19(17(21)11-14)23-9-7-22(8-10-23)15-4-6-18(24(27)28)16(12-15)20(26)29-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMGZQYGGLECIRKG-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.05
Rot. Bonds5

About methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate

methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate (PubChem CID 36589739) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
PubChem CID36589739
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Namemethyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(c3ccc(C(C)=O)cc3F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN3O5/c1-13(25)14-3-5-19(17(21)11-14)23-9-7-22(8-10-23)15-4-6-18(24(27)28)16(12-15)20(26)29-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMGZQYGGLECIRKG-UHFFFAOYSA-N
XLogP3.05
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
CID 3536853

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate (CID 36589739) is methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate is COC(=O)c1cc(N2CCN(c3ccc(C(C)=O)cc3F)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate?
The InChIKey is MGZQYGGLECIRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-13(25)14-3-5-19(17(21)11-14)23-9-7-22(8-10-23)15-4-6-18(24(27)28)16(12-15)20(26)29-2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate?
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate has a molecular weight of 401.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 36589739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).