2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

C20H27FN4O4 — CID 55774347

IUPAC2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1c(F)cc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27FN4O4/c1-14-5-3-4-6-24(14)19(26)13-22-7-9-23(10-8-22)20(27)16-11-17(21)15(2)18(12-16)25(28)29/h11-12,14H,3-10,13H2,1-2H3
InChIKeyMXYHUPGIUXPVSF-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.20
Rot. Bonds4

About 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 55774347) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID55774347
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1c(F)cc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27FN4O4/c1-14-5-3-4-6-24(14)19(26)13-22-7-9-23(10-8-22)20(27)16-11-17(21)15(2)18(12-16)25(28)29/h11-12,14H,3-10,13H2,1-2H3
InChIKeyMXYHUPGIUXPVSF-UHFFFAOYSA-N
XLogP2.20
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
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-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55564135
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 46490130
4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 42949556
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone
CID 55951531
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505763
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(3-amino-5-fluoro-4-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 60861512
2-[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 48691563
N-(2,4-difluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 75806651

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 55774347) is 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is Cc1c(F)cc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is MXYHUPGIUXPVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-14-5-3-4-6-24(14)19(26)13-22-7-9-23(10-8-22)20(27)16-11-17(21)15(2)18(12-16)25(28)29/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of 2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 406.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 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]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55774347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).