N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C21H21F3N4O4 — CID 42932024

IUPACN-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESNC(=O)C(NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)15-6-7-16(17(12-15)28(31)32)27-10-8-14(9-11-27)20(30)26-18(19(25)29)13-4-2-1-3-5-13/h1-7,12,14,18H,8-11H2,(H2,25,29)(H,26,30)
InChIKeyBJYALSXLXNGQKL-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.17
Rot. Bonds6

About N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 42932024) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID42932024
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESNC(=O)C(NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)15-6-7-16(17(12-15)28(31)32)27-10-8-14(9-11-27)20(30)26-18(19(25)29)13-4-2-1-3-5-13/h1-7,12,14,18H,8-11H2,(H2,25,29)(H,26,30)
InChIKeyBJYALSXLXNGQKL-UHFFFAOYSA-N
XLogP3.17
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}

Analyze N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide 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

N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284
N-[1-(2-methoxyphenyl)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42904930
N'-(2-hydroxybenzoyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 27693886
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552
N-(3-fluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26579221
N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 112827683
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 42932024) is N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is NC(=O)C(NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is BJYALSXLXNGQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-21(23,24)15-6-7-16(17(12-15)28(31)32)27-10-8-14(9-11-27)20(30)26-18(19(25)29)13-4-2-1-3-5-13/h1-7,12,14,18H,8-11H2,(H2,25,29)(H,26,30).
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 42932024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).