ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate

C29H32F6N2O5 — CID 87723749

About ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 87723749) has the molecular formula C29H32F6N2O5 and a molecular weight of 602.57 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate
• PubChem CID: 87723749
• Molecular Formula: C29H32F6N2O5
• Molecular Weight: 602.57 g/mol
• Exact Mass: 602.22
• IUPAC Name: ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(C(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)C[C@@H]32)cc1)OCC
• InChI: InChI=1S/C29H32F6N2O5/c1-3-40-24(27(39)41-4-2)13-17-5-8-19(9-6-17)42-12-11-36-25-21-15-37(16-22(21)25)26(38)20-10-7-18(28(30,31)32)14-23(20)29(33,34)35/h5-10,14,21-22,24-25,36H,3-4,11-13,15-16H2,1-2H3/t21-,22?,24-,25?/m0/s1
• InChIKey: WEVOYGHMGWLORP-ZTTAGTIYSA-N
• XLogP: 4.97
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	4.97
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)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate?

The IUPAC name of ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate (CID 87723749) is ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate.

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

The canonical SMILES for ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2C3CN(C(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)C[C@@H]32)cc1)OCC.

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

The InChIKey is WEVOYGHMGWLORP-ZTTAGTIYSA-N. The full InChI is InChI=1S/C29H32F6N2O5/c1-3-40-24(27(39)41-4-2)13-17-5-8-19(9-6-17)42-12-11-36-25-21-15-37(16-22(21)25)26(38)20-10-7-18(28(30,31)32)14-23(20)29(33,34)35/h5-10,14,21-22,24-25,36H,3-4,11-13,15-16H2,1-2H3/t21-,22?,24-,25?/m0/s1.

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

ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 602.57 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[4-[2-[[(5R)-3-[2,4-bis(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 87723749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).