ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

C28H33F3N2O5 — CID 69176874

About ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 69176874) has the molecular formula C28H33F3N2O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69176874
• Molecular Formula: C28H33F3N2O5
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.23
• IUPAC Name: ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC32)cc1)OCC
• InChI: InChI=1S/C28H33F3N2O5/c1-3-36-24(27(35)37-4-2)15-18-5-11-21(12-6-18)38-14-13-32-25-22-16-33(17-23(22)25)26(34)19-7-9-20(10-8-19)28(29,30)31/h5-12,22-25,32H,3-4,13-17H2,1-2H3/t22?,23?,24-,25?/m0/s1
• InChIKey: MWXFIRWFHXWMDH-YMDASHEASA-N
• XLogP: 3.96
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
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 ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 69176874) is ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC32)cc1)OCC.

What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The InChIKey is MWXFIRWFHXWMDH-YMDASHEASA-N. The full InChI is InChI=1S/C28H33F3N2O5/c1-3-36-24(27(35)37-4-2)15-18-5-11-21(12-6-18)38-14-13-32-25-22-16-33(17-23(22)25)26(34)19-7-9-20(10-8-19)28(29,30)31/h5-12,22-25,32H,3-4,13-17H2,1-2H3/t22?,23?,24-,25?/m0/s1.

What are the key properties of ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 534.58 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-ethoxy-3-[4-[2-[[3-[4-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69176874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).