1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide

C38H43F3N4O4 — CID 175896148

About 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide

1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 175896148) has the molecular formula C38H43F3N4O4 and a molecular weight of 676.78 g/mol. Its IUPAC name is 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175896148
• Molecular Formula: C38H43F3N4O4
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.32
• IUPAC Name: 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: CN1CCCCC1CNC(=O)C1CCCN1C(=O)C1CC(O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C38H43F3N4O4/c1-43-19-3-2-5-31(43)23-42-36(48)33-6-4-20-44(33)37(49)34-21-32(46)24-45(34)35(47)22-38(25-7-13-28(39)14-8-25,26-9-15-29(40)16-10-26)27-11-17-30(41)18-12-27/h7-18,31-34,46H,2-6,19-24H2,1H3,(H,42,48)
• InChIKey: DDFMSJFBCAQGLD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide (CID 175896148) is 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide is CN1CCCCC1CNC(=O)C1CCCN1C(=O)C1CC(O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is DDFMSJFBCAQGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N4O4/c1-43-19-3-2-5-31(43)23-42-36(48)33-6-4-20-44(33)37(49)34-21-32(46)24-45(34)35(47)22-38(25-7-13-28(39)14-8-25,26-9-15-29(40)16-10-26)27-11-17-30(41)18-12-27/h7-18,31-34,46H,2-6,19-24H2,1H3,(H,42,48).

What are the key properties of 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide?

1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 676.78 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175896148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).