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

C21H20ClFN2O2 — CID 3002787

IUPACN-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Cl)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18(15-9-11-17(23)12-10-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKeyMMWRHTFZXPPOBE-VHEBQXMUSA-N
MW386.85 g/mol
LogP4.18
Rot. Bonds4

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

N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 3002787) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID3002787
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC NameN-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Cl)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18(15-9-11-17(23)12-10-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKeyMMWRHTFZXPPOBE-VHEBQXMUSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.18
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-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 3002787) is N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is O=C(N/C(C(=O)N1CCCCC1)=C(/Cl)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is MMWRHTFZXPPOBE-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-18(15-9-11-17(23)12-10-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+.
What are the key properties of N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 386.85 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-chloro-1-(4-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3002787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).