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

C22H23FN2O2 — CID 1047048

IUPACN-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H23FN2O2/c1-16-9-11-17(12-10-16)21(26)24-20(15-18-7-3-4-8-19(18)23)22(27)25-13-5-2-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,24,26)/b20-15+
InChIKeyXRVHNEQMVUTWJG-HMMYKYKNSA-N
MW366.44 g/mol
LogP3.92
Rot. Bonds4

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

N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 1047048) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID1047048
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC NameN-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H23FN2O2/c1-16-9-11-17(12-10-16)21(26)24-20(15-18-7-3-4-8-19(18)23)22(27)25-13-5-2-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,24,26)/b20-15+
InChIKeyXRVHNEQMVUTWJG-HMMYKYKNSA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide (CID 1047048) is N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is XRVHNEQMVUTWJG-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-16-9-11-17(12-10-16)21(26)24-20(15-18-7-3-4-8-19(18)23)22(27)25-13-5-2-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,24,26)/b20-15+.
What are the key properties of N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 366.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 1047048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).