N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide

C21H22FN3O4 — CID 55779155

IUPACN-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22FN3O4/c22-19-7-2-1-4-15(19)8-11-23-20(26)16-9-12-24(13-10-16)21(27)17-5-3-6-18(14-17)25(28)29/h1-7,14,16H,8-13H2,(H,23,26)
InChIKeyDXVQRXLPCIDZRA-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.94
Rot. Bonds6

About N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide

N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide (PubChem CID 55779155) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide
PubChem CID55779155
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22FN3O4/c22-19-7-2-1-4-15(19)8-11-23-20(26)16-9-12-24(13-10-16)21(27)17-5-3-6-18(14-17)25(28)29/h1-7,14,16H,8-13H2,(H,23,26)
InChIKeyDXVQRXLPCIDZRA-UHFFFAOYSA-N
XLogP2.94
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.94
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-[2-(2-fluorophenyl)ethyl]-1-[2-[(3-nitrobenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 55848032
1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55848788
1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779153
N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 55779188
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[2-(2-fluorophenyl)ethyl]-1-[3-(propan-2-ylsulfamoyl)benzoyl]piperidine-4-carboxamide
CID 55779272
N-[2-(2-fluorophenyl)ethyl]-1-(4-phenoxybenzoyl)piperidine-4-carboxamide
CID 55779298
N-[2-(2-fluorophenyl)ethyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27848033
1-(5-chloro-2-fluorobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779052
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 55779276
N-[2-(2-fluorophenyl)ethyl]-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-4-carboxamide
CID 55782323

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide (CID 55779155) is N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide is O=C(NCCc1ccccc1F)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide?
The InChIKey is DXVQRXLPCIDZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-19-7-2-1-4-15(19)8-11-23-20(26)16-9-12-24(13-10-16)21(27)17-5-3-6-18(14-17)25(28)29/h1-7,14,16H,8-13H2,(H,23,26).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 55779155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).