3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate

C43H50F3N3O5 — CID 143613285

About 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate

3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate (PubChem CID 143613285) has the molecular formula C43H50F3N3O5 and a molecular weight of 745.88 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate
• PubChem CID: 143613285
• Molecular Formula: C43H50F3N3O5
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.37
• IUPAC Name: 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(C(C)(C)C)cc1.c1ccc(CN2CC3CC3C2)cc1
• InChI: InChI=1S/C31H35F3N2O5.C12H15N/c1-5-39-28(37)27(41-26-16-10-22(11-17-26)30(2,3)4)20-21-6-14-25(15-7-21)40-19-18-35-29(38)36-24-12-8-23(9-13-24)31(32,33)34;1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13/h6-17,27H,5,18-20H2,1-4H3,(H2,35,36,38);1-5,11-12H,6-9H2
• InChIKey: OWIUBYARDFGPGB-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate?

The IUPAC name of 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate (CID 143613285) is 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate.

What is the SMILES notation for 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate?

The canonical SMILES for 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(C(C)(C)C)cc1.c1ccc(CN2CC3CC3C2)cc1.

What is the InChIKey of 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate?

The InChIKey is OWIUBYARDFGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O5.C12H15N/c1-5-39-28(37)27(41-26-16-10-22(11-17-26)30(2,3)4)20-21-6-14-25(15-7-21)40-19-18-35-29(38)36-24-12-8-23(9-13-24)31(32,33)34;1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13/h6-17,27H,5,18-20H2,1-4H3,(H2,35,36,38);1-5,11-12H,6-9H2.

What are the key properties of 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate?

3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate has a molecular weight of 745.88 g/mol, XLogP of 8.89, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 143613285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).