methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate

C38H37F3N2O6 — CID 141251846

About methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate

methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate (PubChem CID 141251846) has the molecular formula C38H37F3N2O6 and a molecular weight of 674.72 g/mol. Its IUPAC name is methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate
• PubChem CID: 141251846
• Molecular Formula: C38H37F3N2O6
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.26
• IUPAC Name: methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate
• SMILES: COC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3c(-c4ccccc4)cccc3C(F)(F)F)c(C(=O)N(C)C)c2)c(C(C)C)c1
• InChI: InChI=1S/C38H37F3N2O6/c1-23(2)28-22-26(37(47)48-5)18-20-32(28)49-33(44)16-9-11-24-17-19-31(29(21-24)36(46)43(3)4)42-35(45)34-27(25-12-7-6-8-13-25)14-10-15-30(34)38(39,40)41/h6-8,10,12-15,17-23H,9,11,16H2,1-5H3,(H,42,45)
• InChIKey: OHIRGDGWFPRYGD-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
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 methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate?

The IUPAC name of methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate (CID 141251846) is methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate.

What is the SMILES notation for methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate?

The canonical SMILES for methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate is COC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3c(-c4ccccc4)cccc3C(F)(F)F)c(C(=O)N(C)C)c2)c(C(C)C)c1.

What is the InChIKey of methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate?

The InChIKey is OHIRGDGWFPRYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N2O6/c1-23(2)28-22-26(37(47)48-5)18-20-32(28)49-33(44)16-9-11-24-17-19-31(29(21-24)36(46)43(3)4)42-35(45)34-27(25-12-7-6-8-13-25)14-10-15-30(34)38(39,40)41/h6-8,10,12-15,17-23H,9,11,16H2,1-5H3,(H,42,45).

What are the key properties of methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate?

methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate has a molecular weight of 674.72 g/mol, XLogP of 8.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate is sourced from PubChem (CID 141251846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).