N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

C21H20FN3O4 — CID 3104323

IUPACN-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(NC(=Cc1ccccc1F)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20FN3O4/c22-18-7-3-2-6-16(18)14-19(21(27)24-12-4-1-5-13-24)23-20(26)15-8-10-17(11-9-15)25(28)29/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,26)
InChIKeyNKVYWUQNTWBCFJ-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.52
Rot. Bonds5

About N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 3104323) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID3104323
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC NameN-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(NC(=Cc1ccccc1F)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20FN3O4/c22-18-7-3-2-6-16(18)14-19(21(27)24-12-4-1-5-13-24)23-20(26)15-8-10-17(11-9-15)25(28)29/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,26)
InChIKeyNKVYWUQNTWBCFJ-UHFFFAOYSA-N
XLogP3.52
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
N-[1-(2-hydroxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3132884
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7033191
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 24789734
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1042794

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (CID 3104323) is N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is O=C(NC(=Cc1ccccc1F)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is NKVYWUQNTWBCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-18-7-3-2-6-16(18)14-19(21(27)24-12-4-1-5-13-24)23-20(26)15-8-10-17(11-9-15)25(28)29/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,26).
What are the key properties of N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 397.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3104323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).