2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C21H20BrFN2O3 — CID 126477398

IUPAC2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C\c1cccc(F)c1)C(=O)N1CCC(O)CC1)c1ccccc1Br
InChIInChI=1S/C21H20BrFN2O3/c22-18-7-2-1-6-17(18)20(27)24-19(13-14-4-3-5-15(23)12-14)21(28)25-10-8-16(26)9-11-25/h1-7,12-13,16,26H,8-11H2,(H,24,27)/b19-13-
InChIKeyLZNXEOVAUXMGES-UYRXBGFRSA-N
MW447.30 g/mol
LogP3.34
Rot. Bonds4

About 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 126477398) has the molecular formula C21H20BrFN2O3 and a molecular weight of 447.30 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID126477398
Molecular FormulaC21H20BrFN2O3
Molecular Weight447.30 g/mol
Exact Mass446.06
IUPAC Name2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C\c1cccc(F)c1)C(=O)N1CCC(O)CC1)c1ccccc1Br
InChIInChI=1S/C21H20BrFN2O3/c22-18-7-2-1-6-17(18)20(27)24-19(13-14-4-3-5-15(23)12-14)21(28)25-10-8-16(26)9-11-25/h1-7,12-13,16,26H,8-11H2,(H,24,27)/b19-13-
InChIKeyLZNXEOVAUXMGES-UYRXBGFRSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
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N-[3-(4-hydroxypiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
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2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
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CID 92982413
2-bromo-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 126477398) is 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(N/C(=C\c1cccc(F)c1)C(=O)N1CCC(O)CC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LZNXEOVAUXMGES-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20BrFN2O3/c22-18-7-2-1-6-17(18)20(27)24-19(13-14-4-3-5-15(23)12-14)21(28)25-10-8-16(26)9-11-25/h1-7,12-13,16,26H,8-11H2,(H,24,27)/b19-13-.
What are the key properties of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 447.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 126477398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).