methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate

C33H35F3N2O5 — CID 87706850

About methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate (PubChem CID 87706850) has the molecular formula C33H35F3N2O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 87706850
• Molecular Formula: C33H35F3N2O5
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.25
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCN(C(=O)C(F)(F)F)C2CCCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C33H35F3N2O5/c1-42-31(40)29(37-28-15-9-8-14-27(28)30(39)24-10-4-2-5-11-24)22-23-16-18-26(19-17-23)43-21-20-38(32(41)33(34,35)36)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,29,37H,3,6-7,12-13,20-22H2,1H3
• InChIKey: BSHWNEIICVCVAA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate (CID 87706850) is methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(C(=O)C(F)(F)F)C2CCCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is BSHWNEIICVCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O5/c1-42-31(40)29(37-28-15-9-8-14-27(28)30(39)24-10-4-2-5-11-24)22-23-16-18-26(19-17-23)43-21-20-38(32(41)33(34,35)36)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,29,37H,3,6-7,12-13,20-22H2,1H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 596.65 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 87706850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).