N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide

C23H20FN3O2 — CID 58103446

IUPACN-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc(OCCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H20FN3O2/c24-20-8-1-5-17(15-20)11-14-29-22-10-3-9-21(27-22)18-6-2-7-19(16-18)23(28)26-13-4-12-25/h1-3,5-10,15-16H,4,11,13-14H2,(H,26,28)
InChIKeyOOWWLWQBUUOLMP-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.15
Rot. Bonds8

About N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide

N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide (PubChem CID 58103446) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide
PubChem CID58103446
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC NameN-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc(OCCc3cccc(F)c3)n2)c1
InChIInChI=1S/C23H20FN3O2/c24-20-8-1-5-17(15-20)11-14-29-22-10-3-9-21(27-22)18-6-2-7-19(16-18)23(28)26-13-4-12-25/h1-3,5-10,15-16H,4,11,13-14H2,(H,26,28)
InChIKeyOOWWLWQBUUOLMP-UHFFFAOYSA-N
XLogP4.15
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide (CID 58103446) is N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide is N#CCCNC(=O)c1cccc(-c2cccc(OCCc3cccc(F)c3)n2)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide?
The InChIKey is OOWWLWQBUUOLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c24-20-8-1-5-17(15-20)11-14-29-22-10-3-9-21(27-22)18-6-2-7-19(16-18)23(28)26-13-4-12-25/h1-3,5-10,15-16H,4,11,13-14H2,(H,26,28).
What are the key properties of N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide?
N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide has a molecular weight of 389.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 58103446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).