diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate

C41H39F3N2O7 — CID 174527063

About diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate

diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate (PubChem CID 174527063) has the molecular formula C41H39F3N2O7 and a molecular weight of 728.76 g/mol. Its IUPAC name is diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate
• PubChem CID: 174527063
• Molecular Formula: C41H39F3N2O7
• Molecular Weight: 728.76 g/mol
• Exact Mass: 728.27
• IUPAC Name: diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate
• SMILES: CCOC(=O)C(CC(=O)Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)c(C(=O)N2CCCC2)c1)(C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C41H39F3N2O7/c1-3-52-38(50)40(39(51)53-4-2,29-15-9-6-10-16-29)26-31(47)23-27-17-20-35(34(24-27)37(49)46-21-11-12-22-46)45-36(48)33-25-30(41(42,43)44)18-19-32(33)28-13-7-5-8-14-28/h5-10,13-20,24-25H,3-4,11-12,21-23,26H2,1-2H3,(H,45,48)
• InChIKey: YMBSNWFUWXQNKR-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.76
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate?

The IUPAC name of diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate (CID 174527063) is diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate.

What is the SMILES notation for diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate?

The canonical SMILES for diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate is CCOC(=O)C(CC(=O)Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)c(C(=O)N2CCCC2)c1)(C(=O)OCC)c1ccccc1.

What is the InChIKey of diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate?

The InChIKey is YMBSNWFUWXQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N2O7/c1-3-52-38(50)40(39(51)53-4-2,29-15-9-6-10-16-29)26-31(47)23-27-17-20-35(34(24-27)37(49)46-21-11-12-22-46)45-36(48)33-25-30(41(42,43)44)18-19-32(33)28-13-7-5-8-14-28/h5-10,13-20,24-25H,3-4,11-12,21-23,26H2,1-2H3,(H,45,48).

What are the key properties of diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate?

diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate has a molecular weight of 728.76 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate is sourced from PubChem (CID 174527063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).