N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C22H26ClFN4O3 — CID 42907237

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCN(C)C(CNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1c(F)cccc1Cl
InChIInChI=1S/C22H26ClFN4O3/c1-26(2)20(21-16(23)6-5-7-17(21)24)14-25-22(29)15-10-12-27(13-11-15)18-8-3-4-9-19(18)28(30)31/h3-9,15,20H,10-14H2,1-2H3,(H,25,29)
InChIKeyZAXXJODIKXVSAE-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 42907237) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID42907237
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCN(C)C(CNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1c(F)cccc1Cl
InChIInChI=1S/C22H26ClFN4O3/c1-26(2)20(21-16(23)6-5-7-17(21)24)14-25-22(29)15-10-12-27(13-11-15)18-8-3-4-9-19(18)28(30)31/h3-9,15,20H,10-14H2,1-2H3,(H,25,29)
InChIKeyZAXXJODIKXVSAE-UHFFFAOYSA-N
XLogP4.02
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.02
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-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 52707327
N-[(2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]cyclobutanecarboxamide
CID 95345765
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 51559056
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
N-(3-ethyl-2-morpholin-4-ylpentyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46529363
methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
CID 27700758
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-[(6-methyl-2-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 87041286

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 42907237) is N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CN(C)C(CNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1c(F)cccc1Cl.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is ZAXXJODIKXVSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-26(2)20(21-16(23)6-5-7-17(21)24)14-25-22(29)15-10-12-27(13-11-15)18-8-3-4-9-19(18)28(30)31/h3-9,15,20H,10-14H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 42907237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).