pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

C40H34F3N3O6 — CID 11556689

About pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11556689) has the molecular formula C40H34F3N3O6 and a molecular weight of 709.72 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
• PubChem CID: 11556689
• Molecular Formula: C40H34F3N3O6
• Molecular Weight: 709.72 g/mol
• Exact Mass: 709.24
• IUPAC Name: pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
• SMILES: CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3cccnc3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C40H34F3N3O6/c1-46(2)38(49)34-23-26(7-5-11-36(47)52-31-19-15-29(16-20-31)39(50)51-25-27-8-6-22-44-24-27)12-21-35(34)45-37(48)33-10-4-3-9-32(33)28-13-17-30(18-14-28)40(41,42)43/h3-4,6,8-10,12-24H,5,7,11,25H2,1-2H3,(H,45,48)
• InChIKey: PHZQIMNSFHTFSN-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.72
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The IUPAC name of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (CID 11556689) is pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

What is the SMILES notation for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The canonical SMILES for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3cccnc3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The InChIKey is PHZQIMNSFHTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N3O6/c1-46(2)38(49)34-23-26(7-5-11-36(47)52-31-19-15-29(16-20-31)39(50)51-25-27-8-6-22-44-24-27)12-21-35(34)45-37(48)33-10-4-3-9-32(33)28-13-17-30(18-14-28)40(41,42)43/h3-4,6,8-10,12-24H,5,7,11,25H2,1-2H3,(H,45,48).

What are the key properties of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 709.72 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11556689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).