[4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate

C44H43F7N4O6 — CID 118555467

About [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate

[4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 118555467) has the molecular formula C44H43F7N4O6 and a molecular weight of 856.84 g/mol. Its IUPAC name is [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
• PubChem CID: 118555467
• Molecular Formula: C44H43F7N4O6
• Molecular Weight: 856.84 g/mol
• Exact Mass: 856.31
• IUPAC Name: [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
• SMILES: C[C@H](NC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)OC(=O)c2ccc([C@H](C)NC(=O)[C@H]3C[C@H](F)CN3Cc3cccc(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C44H43F7N4O6/c1-25(52-39(57)37-19-35(45)23-54(37)21-27-5-3-7-33(17-27)43(46,47)48)29-9-13-31(14-10-29)41(59)61-42(60)32-15-11-30(12-16-32)26(2)53-40(58)38-20-36(56)24-55(38)22-28-6-4-8-34(18-28)44(49,50)51/h3-18,25-26,35-38,56H,19-24H2,1-2H3,(H,52,57)(H,53,58)/t25-,26-,35-,36+,37+,38+/m0/s1
• InChIKey: OAIPXZMOYBROFW-AIKZBVDBSA-N
• XLogP: 7.32
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.84
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?

The IUPAC name of [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate (CID 118555467) is [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate is C[C@H](NC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)OC(=O)c2ccc([C@H](C)NC(=O)[C@H]3C[C@H](F)CN3Cc3cccc(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?

The InChIKey is OAIPXZMOYBROFW-AIKZBVDBSA-N. The full InChI is InChI=1S/C44H43F7N4O6/c1-25(52-39(57)37-19-35(45)23-54(37)21-27-5-3-7-33(17-27)43(46,47)48)29-9-13-31(14-10-29)41(59)61-42(60)32-15-11-30(12-16-32)26(2)53-40(58)38-20-36(56)24-55(38)22-28-6-4-8-34(18-28)44(49,50)51/h3-18,25-26,35-38,56H,19-24H2,1-2H3,(H,52,57)(H,53,58)/t25-,26-,35-,36+,37+,38+/m0/s1.

What are the key properties of [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?

[4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 856.84 g/mol, XLogP of 7.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 118555467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).