3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid

C37H35ClF3N3O6 — CID 159445233

About 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid

3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid (PubChem CID 159445233) has the molecular formula C37H35ClF3N3O6 and a molecular weight of 710.15 g/mol. Its IUPAC name is 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid
• PubChem CID: 159445233
• Molecular Formula: C37H35ClF3N3O6
• Molecular Weight: 710.15 g/mol
• Exact Mass: 709.22
• IUPAC Name: 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(CCCC(=O)Oc3c(Cl)cc(C(=O)O)cc3C(C)C)cc2C(=O)N(C)C)c(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C37H35ClF3N3O6/c1-20(2)27-18-24(36(48)49)19-29(38)33(27)50-31(45)8-6-7-22-10-16-30(28(17-22)35(47)44(4)5)43-34(46)26-15-9-21(3)42-32(26)23-11-13-25(14-12-23)37(39,40)41/h9-20H,6-8H2,1-5H3,(H,43,46)(H,48,49)
• InChIKey: LSRIJGPPYPKEJE-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.15
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid?

The IUPAC name of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid (CID 159445233) is 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid.

What is the SMILES notation for 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid?

The canonical SMILES for 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid is Cc1ccc(C(=O)Nc2ccc(CCCC(=O)Oc3c(Cl)cc(C(=O)O)cc3C(C)C)cc2C(=O)N(C)C)c(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid?

The InChIKey is LSRIJGPPYPKEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF3N3O6/c1-20(2)27-18-24(36(48)49)19-29(38)33(27)50-31(45)8-6-7-22-10-16-30(28(17-22)35(47)44(4)5)43-34(46)26-15-9-21(3)42-32(26)23-11-13-25(14-12-23)37(39,40)41/h9-20H,6-8H2,1-5H3,(H,43,46)(H,48,49).

What are the key properties of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid?

3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid has a molecular weight of 710.15 g/mol, XLogP of 8.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 159445233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).