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

C22H18Cl2N2O3 — CID 58905391

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

4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58905391) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 58905391
• Molecular Formula: C22H18Cl2N2O3
• Molecular Weight: 429.30 g/mol
• Exact Mass: 428.07
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(Cl)cnc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C22H18Cl2N2O3/c1-13(15-5-7-16(8-6-15)22(28)29)26-21(27)19-11-18(24)12-25-20(19)10-14-3-2-4-17(23)9-14/h2-9,11-13H,10H2,1H3,(H,26,27)(H,28,29)/t13-/m0/s1
• InChIKey: MAFSRSLRPMHJFJ-ZDUSSCGKSA-N
• XLogP: 5.17
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.30
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 58905391) is 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.

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

The InChIKey is MAFSRSLRPMHJFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c1-13(15-5-7-16(8-6-15)22(28)29)26-21(27)19-11-18(24)12-25-20(19)10-14-3-2-4-17(23)9-14/h2-9,11-13H,10H2,1H3,(H,26,27)(H,28,29)/t13-/m0/s1.

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

4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 429.30 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58905391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).