2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

C22H17BrFN3O2 — CID 5292082

IUPAC2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCc1cccnc1)/C(=C/c1cccc(F)c1)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H17BrFN3O2/c23-19-9-2-1-8-18(19)21(28)27-20(12-15-5-3-7-17(24)11-15)22(29)26-14-16-6-4-10-25-13-16/h1-13H,14H2,(H,26,29)(H,27,28)/b20-12-
InChIKeyFVAGRHJTHXDIKW-NDENLUEZSA-N
MW454.30 g/mol
LogP4.07
Rot. Bonds6

About 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 5292082) has the molecular formula C22H17BrFN3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID5292082
Molecular FormulaC22H17BrFN3O2
Molecular Weight454.30 g/mol
Exact Mass453.05
IUPAC Name2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCc1cccnc1)/C(=C/c1cccc(F)c1)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H17BrFN3O2/c23-19-9-2-1-8-18(19)21(28)27-20(12-15-5-3-7-17(24)11-15)22(29)26-14-16-6-4-10-25-13-16/h1-13H,14H2,(H,26,29)(H,27,28)/b20-12-
InChIKeyFVAGRHJTHXDIKW-NDENLUEZSA-N
XLogP4.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.07
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

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N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-2-methoxybenzamide
CID 57382769
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1022915
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (CID 5292082) is 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is O=C(NCc1cccnc1)/C(=C/c1cccc(F)c1)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is FVAGRHJTHXDIKW-NDENLUEZSA-N. The full InChI is InChI=1S/C22H17BrFN3O2/c23-19-9-2-1-8-18(19)21(28)27-20(12-15-5-3-7-17(24)11-15)22(29)26-14-16-6-4-10-25-13-16/h1-13H,14H2,(H,26,29)(H,27,28)/b20-12-.
What are the key properties of 2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 454.30 g/mol, XLogP of 4.07, 6 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-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 5292082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).