4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide

C20H21FN4O4 — CID 56509810

IUPAC4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H21FN4O4/c1-13-4-3-5-16(10-13)22-20(27)24-8-6-23(7-9-24)19(26)15-11-17(21)14(2)18(12-15)25(28)29/h3-5,10-12H,6-9H2,1-2H3,(H,22,27)
InChIKeyJQPPSQZLZWLIKI-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.34
Rot. Bonds3

About 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide

4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 56509810) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID56509810
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H21FN4O4/c1-13-4-3-5-16(10-13)22-20(27)24-8-6-23(7-9-24)19(26)15-11-17(21)14(2)18(12-15)25(28)29/h3-5,10-12H,6-9H2,1-2H3,(H,22,27)
InChIKeyJQPPSQZLZWLIKI-UHFFFAOYSA-N
XLogP3.34
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 46490130
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
N-(3-bromophenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 46487800
4-(3-aminobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765351
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone
CID 161351635
(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78851286
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312
1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55777930

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide (CID 56509810) is 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is JQPPSQZLZWLIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-13-4-3-5-16(10-13)22-20(27)24-8-6-23(7-9-24)19(26)15-11-17(21)14(2)18(12-15)25(28)29/h3-5,10-12H,6-9H2,1-2H3,(H,22,27).
What are the key properties of 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide?
4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 56509810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).