ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

C32H33F5N2O4 — CID 24821071

About ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 24821071) has the molecular formula C32H33F5N2O4 and a molecular weight of 604.62 g/mol. Its IUPAC name is ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 24821071
• Molecular Formula: C32H33F5N2O4
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.24
• IUPAC Name: ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]23)cc1)Oc1cc(F)ccc1F
• InChI: InChI=1S/C32H33F5N2O4/c1-2-41-31(40)29(43-28-16-23(33)9-12-27(28)34)15-20-5-10-24(11-6-20)42-14-13-38-30-25-18-39(19-26(25)30)17-21-3-7-22(8-4-21)32(35,36)37/h3-12,16,25-26,29-30,38H,2,13-15,17-19H2,1H3/t25-,26+,29-,30?/m0/s1
• InChIKey: NTERVQYGSMKJQK-RAJVJWHESA-N
• XLogP: 5.64
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	5.64
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-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 24821071) is ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]23)cc1)Oc1cc(F)ccc1F.

What is the InChIKey of ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

The InChIKey is NTERVQYGSMKJQK-RAJVJWHESA-N. The full InChI is InChI=1S/C32H33F5N2O4/c1-2-41-31(40)29(43-28-16-23(33)9-12-27(28)34)15-20-5-10-24(11-6-20)42-14-13-38-30-25-18-39(19-26(25)30)17-21-3-7-22(8-4-21)32(35,36)37/h3-12,16,25-26,29-30,38H,2,13-15,17-19H2,1H3/t25-,26+,29-,30?/m0/s1.

What are the key properties of ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?

ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 604.62 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 24821071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).