3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

C29H22Cl2F3N3O4 — CID 71059918

About 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059918) has the molecular formula C29H22Cl2F3N3O4 and a molecular weight of 604.41 g/mol. Its IUPAC name is 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 71059918
• Molecular Formula: C29H22Cl2F3N3O4
• Molecular Weight: 604.41 g/mol
• Exact Mass: 603.09
• IUPAC Name: 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(O)c2CNc2ccc(-c3ccc(Cl)cc3)c(Cl)c2)cn1
• InChI: InChI=1S/C29H22Cl2F3N3O4/c30-19-4-1-16(2-5-19)21-7-6-20(13-24(21)31)36-15-23-22(11-18(12-26(23)38)29(32,33)34)17-3-8-25(37-14-17)28(41)35-10-9-27(39)40/h1-8,11-14,36,38H,9-10,15H2,(H,35,41)(H,39,40)
• InChIKey: HJRJXDOZCZSRHB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 111.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059918) is 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(O)c2CNc2ccc(-c3ccc(Cl)cc3)c(Cl)c2)cn1.

What is the InChIKey of 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is HJRJXDOZCZSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O4/c30-19-4-1-16(2-5-19)21-7-6-20(13-24(21)31)36-15-23-22(11-18(12-26(23)38)29(32,33)34)17-3-8-25(37-14-17)28(41)35-10-9-27(39)40/h1-8,11-14,36,38H,9-10,15H2,(H,35,41)(H,39,40).

What are the key properties of 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?

3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 604.41 g/mol, XLogP of 7.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[[3-chloro-4-(4-chlorophenyl)anilino]methyl]-3-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).