4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C16H16FN3O3 — CID 4749341

IUPAC4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c17-12-3-5-13(6-4-12)20-15(21)8-14(16(22)23)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23)
InChIKeyOCJLHIKHGMXYKZ-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.79
Rot. Bonds7

About 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 4749341) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID4749341
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c17-12-3-5-13(6-4-12)20-15(21)8-14(16(22)23)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23)
InChIKeyOCJLHIKHGMXYKZ-UHFFFAOYSA-N
XLogP1.79
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 4749341) is 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is O=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is OCJLHIKHGMXYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-12-3-5-13(6-4-12)20-15(21)8-14(16(22)23)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 317.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 4749341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).