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

C37H34F3N3O8 — CID 66677331

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

2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid (PubChem CID 66677331) has the molecular formula C37H34F3N3O8 and a molecular weight of 705.69 g/mol. Its IUPAC name is 2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid
• PubChem CID: 66677331
• Molecular Formula: C37H34F3N3O8
• Molecular Weight: 705.69 g/mol
• Exact Mass: 705.23
• IUPAC Name: 2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid
• SMILES: CCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccc(C)nc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c(C(=O)O)c1
• InChI: InChI=1S/C37H34F3N3O8/c1-5-50-36(49)24-13-18-30(28(20-24)35(47)48)51-31(44)8-6-7-22-10-17-29(27(19-22)34(46)43(3)4)42-33(45)26-16-9-21(2)41-32(26)23-11-14-25(15-12-23)37(38,39)40/h9-20H,5-8H2,1-4H3,(H,42,45)(H,47,48)
• InChIKey: ZFKRWNAEPGPJSM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid (CID 66677331) is 2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid.

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

The canonical SMILES for 2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid is CCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccc(C)nc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c(C(=O)O)c1.

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

The InChIKey is ZFKRWNAEPGPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O8/c1-5-50-36(49)24-13-18-30(28(20-24)35(47)48)51-31(44)8-6-7-22-10-17-29(27(19-22)34(46)43(3)4)42-33(45)26-16-9-21(2)41-32(26)23-11-14-25(15-12-23)37(38,39)40/h9-20H,5-8H2,1-4H3,(H,42,45)(H,47,48).

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

2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid has a molecular weight of 705.69 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 66677331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).