4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C20H13FN2O — CID 18225707

IUPAC4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O/c21-17-10-8-16(9-11-17)20(24)23-19-6-3-4-15(14-19)7-12-18-5-1-2-13-22-18/h1-6,8-11,13-14H,(H,23,24)
InChIKeyYOEJFWUUGPMQCU-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.87
Rot. Bonds2

About 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 18225707) has the molecular formula C20H13FN2O and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID18225707
Molecular FormulaC20H13FN2O
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O/c21-17-10-8-16(9-11-17)20(24)23-19-6-3-4-15(14-19)7-12-18-5-1-2-13-22-18/h1-6,8-11,13-14H,(H,23,24)
InChIKeyYOEJFWUUGPMQCU-UHFFFAOYSA-N
XLogP3.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957732
2-(3-fluorophenyl)-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]acetamide
CID 55824933
4-(5-hydroxy-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957716
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404296
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 18225707) is 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is YOEJFWUUGPMQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O/c21-17-10-8-16(9-11-17)20(24)23-19-6-3-4-15(14-19)7-12-18-5-1-2-13-22-18/h1-6,8-11,13-14H,(H,23,24).
What are the key properties of 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 316.34 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 18225707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).