2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C20H20F2N4O4 — CID 46490130

IUPAC2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1c(F)cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F2N4O4/c1-13-17(22)10-14(11-18(13)26(29)30)20(28)25-8-6-24(7-9-25)12-19(27)23-16-4-2-15(21)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,27)
InChIKeyBPCBFYZPJRTZFO-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 46490130) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID46490130
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1c(F)cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F2N4O4/c1-13-17(22)10-14(11-18(13)26(29)30)20(28)25-8-6-24(7-9-25)12-19(27)23-16-4-2-15(21)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,27)
InChIKeyBPCBFYZPJRTZFO-UHFFFAOYSA-N
XLogP2.58
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.58
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

N-(3-fluorophenyl)-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 9020291
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 36875625
4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509810
2-[4-(3-acetamidobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021927
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55774347
N-(4-fluorophenyl)-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetamide
CID 17491366
N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 18192065
N-(4-fluorophenyl)-2-[4-(3-iodobenzoyl)piperazin-1-yl]acetamide
CID 27849909
N-(3,4-difluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55839650
2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 27859814
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 46490130) is 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide is Cc1c(F)cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is BPCBFYZPJRTZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c1-13-17(22)10-14(11-18(13)26(29)30)20(28)25-8-6-24(7-9-25)12-19(27)23-16-4-2-15(21)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,27).
What are the key properties of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 418.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46490130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).