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

C31H31F5N2O4 — CID 69176082

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

ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 69176082) has the molecular formula C31H31F5N2O4 and a molecular weight of 590.59 g/mol. Its IUPAC name is ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69176082
• Molecular Formula: C31H31F5N2O4
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.22
• IUPAC Name: ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4cc(F)c(F)cc4F)C[C@@H]32)cc1)Oc1cc(F)cc(F)c1
• InChI: InChI=1S/C31H31F5N2O4/c1-2-40-31(39)29(42-23-12-20(32)11-21(33)13-23)9-18-3-5-22(6-4-18)41-8-7-37-30-24-16-38(17-25(24)30)15-19-10-27(35)28(36)14-26(19)34/h3-6,10-14,24-25,29-30,37H,2,7-9,15-17H2,1H3/t24-,25?,29-,30?/m0/s1
• InChIKey: KQMUORSZSJTOIN-AIOYLYKNSA-N
• XLogP: 5.03
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 69176082) is ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4cc(F)c(F)cc4F)C[C@@H]32)cc1)Oc1cc(F)cc(F)c1.

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

The InChIKey is KQMUORSZSJTOIN-AIOYLYKNSA-N. The full InChI is InChI=1S/C31H31F5N2O4/c1-2-40-31(39)29(42-23-12-20(32)11-21(33)13-23)9-18-3-5-22(6-4-18)41-8-7-37-30-24-16-38(17-25(24)30)15-19-10-27(35)28(36)14-26(19)34/h3-6,10-14,24-25,29-30,37H,2,7-9,15-17H2,1H3/t24-,25?,29-,30?/m0/s1.

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

ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 590.59 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69176082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).