N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide

C20H18BrFN2O2 — CID 1042800

IUPACN-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide
SMILESO=C(NC(=Cc1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F
InChIInChI=1S/C20H18BrFN2O2/c21-15-9-7-14(8-10-15)13-18(20(26)24-11-3-4-12-24)23-19(25)16-5-1-2-6-17(16)22/h1-2,5-10,13H,3-4,11-12H2,(H,23,25)
InChIKeyMRWIXRGKPDWRDG-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.98
Rot. Bonds4

About N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide

N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 1042800) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide
PubChem CID1042800
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC NameN-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide
SMILESO=C(NC(=Cc1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F
InChIInChI=1S/C20H18BrFN2O2/c21-15-9-7-14(8-10-15)13-18(20(26)24-11-3-4-12-24)23-19(25)16-5-1-2-6-17(16)22/h1-2,5-10,13H,3-4,11-12H2,(H,23,25)
InChIKeyMRWIXRGKPDWRDG-UHFFFAOYSA-N
XLogP3.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.98
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-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 7460248
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
2-fluoro-N-(3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl)benzamide
CID 3258249
N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 5036692
2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1022915
N-(3-oxo-3-piperidin-1-yl-1-pyridin-4-ylprop-1-en-2-yl)benzamide
CID 1110718
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1022912
N-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3090292
N-[(Z)-3-oxo-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274262
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 3741390
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 126477398

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide (CID 1042800) is N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide is O=C(NC(=Cc1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F.
What is the InChIKey of N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide?
The InChIKey is MRWIXRGKPDWRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c21-15-9-7-14(8-10-15)13-18(20(26)24-11-3-4-12-24)23-19(25)16-5-1-2-6-17(16)22/h1-2,5-10,13H,3-4,11-12H2,(H,23,25).
What are the key properties of N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide?
N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 417.28 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 1042800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).