3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide

C20H13FN2O2 — CID 58337582

IUPAC3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cccnc3)c2)c1
InChIInChI=1S/C20H13FN2O2/c1-2-14-5-3-6-15(9-14)20(24)23-17-10-16(21)11-19(12-17)25-18-7-4-8-22-13-18/h1,3-13H,(H,23,24)
InChIKeyICQJRNAQFSNDQA-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.25
Rot. Bonds4

About 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide

3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide (PubChem CID 58337582) has the molecular formula C20H13FN2O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide.

Molecular Properties

Compound Name3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide
PubChem CID58337582
Molecular FormulaC20H13FN2O2
Molecular Weight332.33 g/mol
Exact Mass332.10
IUPAC Name3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cccnc3)c2)c1
InChIInChI=1S/C20H13FN2O2/c1-2-14-5-3-6-15(9-14)20(24)23-17-10-16(21)11-19(12-17)25-18-7-4-8-22-13-18/h1,3-13H,(H,23,24)
InChIKeyICQJRNAQFSNDQA-UHFFFAOYSA-N
XLogP4.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide?
The IUPAC name of 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide (CID 58337582) is 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide.
What is the SMILES notation for 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide?
The canonical SMILES for 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide is C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cccnc3)c2)c1.
What is the InChIKey of 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide?
The InChIKey is ICQJRNAQFSNDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O2/c1-2-14-5-3-6-15(9-14)20(24)23-17-10-16(21)11-19(12-17)25-18-7-4-8-22-13-18/h1,3-13H,(H,23,24).
What are the key properties of 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide?
3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide has a molecular weight of 332.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide is sourced from PubChem (CID 58337582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).