2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate

C21H17FN2O3 — CID 21237378

IUPAC2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate
SMILESO=C(OCCN(C(=O)c1ccncc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3/c22-18-8-6-17(7-9-18)21(26)27-15-14-24(19-4-2-1-3-5-19)20(25)16-10-12-23-13-11-16/h1-13H,14-15H2
InChIKeyZYNRRZALKMMCML-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.72
Rot. Bonds6

About 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate

2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate (PubChem CID 21237378) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate
PubChem CID21237378
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate
SMILESO=C(OCCN(C(=O)c1ccncc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3/c22-18-8-6-17(7-9-18)21(26)27-15-14-24(19-4-2-1-3-5-19)20(25)16-10-12-23-13-11-16/h1-13H,14-15H2
InChIKeyZYNRRZALKMMCML-UHFFFAOYSA-N
XLogP3.72
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate (CID 21237378) is 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate is O=C(OCCN(C(=O)c1ccncc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate?
The InChIKey is ZYNRRZALKMMCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c22-18-8-6-17(7-9-18)21(26)27-15-14-24(19-4-2-1-3-5-19)20(25)16-10-12-23-13-11-16/h1-13H,14-15H2.
What are the key properties of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate?
2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate has a molecular weight of 364.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-fluorobenzoate is sourced from PubChem (CID 21237378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).