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

C30H29F5N2O4 — CID 87724294

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

(2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 87724294) has the molecular formula C30H29F5N2O4 and a molecular weight of 576.56 g/mol. Its IUPAC name is (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 87724294
• Molecular Formula: C30H29F5N2O4
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.20
• IUPAC Name: (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• SMILES: O=C(O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)cc1)Oc1cc(F)ccc1F
• InChI: InChI=1S/C30H29F5N2O4/c31-21-7-10-25(32)26(14-21)41-27(29(38)39)13-18-3-8-22(9-4-18)40-12-11-36-28-23-16-37(17-24(23)28)15-19-1-5-20(6-2-19)30(33,34)35/h1-10,14,23-24,27-28,36H,11-13,15-17H2,(H,38,39)/t23-,24?,27-,28?/m0/s1
• InChIKey: QYDFWBOJPLCUDF-MEAGLQPYSA-N
• XLogP: 5.16
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (CID 87724294) is (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)cc1)Oc1cc(F)ccc1F.

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

The InChIKey is QYDFWBOJPLCUDF-MEAGLQPYSA-N. The full InChI is InChI=1S/C30H29F5N2O4/c31-21-7-10-25(32)26(14-21)41-27(29(38)39)13-18-3-8-22(9-4-18)40-12-11-36-28-23-16-37(17-24(23)28)15-19-1-5-20(6-2-19)30(33,34)35/h1-10,14,23-24,27-28,36H,11-13,15-17H2,(H,38,39)/t23-,24?,27-,28?/m0/s1.

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

(2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 576.56 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87724294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).