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

C21H20ClFN2O2 — CID 3002798

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

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

N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide (PubChem CID 3002798) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide
PubChem CID3002798
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC NameN-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Cl)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O2/c22-18(15-7-3-1-4-8-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-9-11-17(23)12-10-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKeyZGHUGXPVJNBBCN-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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Related Compounds

N,N'-dibenzoylpiperazine
CID 80185
Z944
CID 44540045
1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
Phenyl(4-(phenylmethyl)-1-piperazinyl)methanone
CID 116119
(2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
CID 53249967
4-chloro-N-[1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]benzenecarboxamide
CID 3554910
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(3-phenylpropylamino)methyl]piperidin-1-yl]methanone
CID 132256764
N-[(Z)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1724396
4-fluoro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 4784804
N-(N-benzylpiperidin-4-yl)-2-fluorobenzamide
CID 825648
N-(diphenylmethyl)-2-[(4-fluorophenyl)formamido]acetamide
CID 18104758
Benzamide, N-(2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-, (E)-
CID 781134

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide (CID 3002798) is N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide is O=C(N/C(C(=O)N1CCCCC1)=C(/Cl)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide?
The InChIKey is ZGHUGXPVJNBBCN-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-18(15-7-3-1-4-8-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-9-11-17(23)12-10-16/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-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide?
N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide 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-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 3002798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).