4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

C21H15Cl2FN2O4 — CID 11539652

About 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 11539652) has the molecular formula C21H15Cl2FN2O4 and a molecular weight of 449.27 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 11539652
• Molecular Formula: C21H15Cl2FN2O4
• Molecular Weight: 449.27 g/mol
• Exact Mass: 448.04
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(Cl)c(F)c1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C21H15Cl2FN2O4/c1-11(12-2-4-13(5-3-12)21(28)29)26-19(27)16-8-14(22)10-25-20(16)30-15-6-7-17(23)18(24)9-15/h2-11H,1H3,(H,26,27)(H,28,29)/t11-/m0/s1
• InChIKey: JLGWLTOXEHYMSV-NSHDSACASA-N
• XLogP: 5.51
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.27
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 11539652) is 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(Cl)c(F)c1)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is JLGWLTOXEHYMSV-NSHDSACASA-N. The full InChI is InChI=1S/C21H15Cl2FN2O4/c1-11(12-2-4-13(5-3-12)21(28)29)26-19(27)16-8-14(22)10-25-20(16)30-15-6-7-17(23)18(24)9-15/h2-11H,1H3,(H,26,27)(H,28,29)/t11-/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 449.27 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11539652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).