N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide

C23H28FN3O3 — CID 69324257

IUPACN,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C23H28FN3O3/c1-3-25(4-2)23(28)22(17-8-6-5-7-9-17)18-12-14-26(15-13-18)21-11-10-19(27(29)30)16-20(21)24/h5-11,16,18,22H,3-4,12-15H2,1-2H3
InChIKeyXFYUFFSKNAWMQD-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.60
Rot. Bonds7

About N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide

N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide (PubChem CID 69324257) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
PubChem CID69324257
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C23H28FN3O3/c1-3-25(4-2)23(28)22(17-8-6-5-7-9-17)18-12-14-26(15-13-18)21-11-10-19(27(29)30)16-20(21)24/h5-11,16,18,22H,3-4,12-15H2,1-2H3
InChIKeyXFYUFFSKNAWMQD-UHFFFAOYSA-N
XLogP4.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870638
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983
N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055774

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide (CID 69324257) is N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide.
What is the SMILES notation for N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide?
The InChIKey is XFYUFFSKNAWMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-3-25(4-2)23(28)22(17-8-6-5-7-9-17)18-12-14-26(15-13-18)21-11-10-19(27(29)30)16-20(21)24/h5-11,16,18,22H,3-4,12-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide?
N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide has a molecular weight of 413.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide is sourced from PubChem (CID 69324257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).