2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C40H41F3N6O4 — CID 123363782

About 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 123363782) has the molecular formula C40H41F3N6O4 and a molecular weight of 726.80 g/mol. Its IUPAC name is 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 123363782
• Molecular Formula: C40H41F3N6O4
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.31
• IUPAC Name: 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: CC(=O)NC1CCN(C(=O)c2cccc(CN(C=O)c3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C1
• InChI: InChI=1S/C40H41F3N6O4/c1-27(51)46-33-14-18-48(25-33)39(53)31-9-5-8-29(19-31)24-49(26-50)37-12-11-34(47-16-3-2-4-17-47)22-35(37)36-21-30(13-15-44-36)38(52)45-23-28-7-6-10-32(20-28)40(41,42)43/h5-13,15,19-22,26,33H,2-4,14,16-18,23-25H2,1H3,(H,45,52)(H,46,51)
• InChIKey: GFONFXKNUSWSHQ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 123363782) is 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CC(=O)NC1CCN(C(=O)c2cccc(CN(C=O)c3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C1.

What is the InChIKey of 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is GFONFXKNUSWSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N6O4/c1-27(51)46-33-14-18-48(25-33)39(53)31-9-5-8-29(19-31)24-49(26-50)37-12-11-34(47-16-3-2-4-17-47)22-35(37)36-21-30(13-15-44-36)38(52)45-23-28-7-6-10-32(20-28)40(41,42)43/h5-13,15,19-22,26,33H,2-4,14,16-18,23-25H2,1H3,(H,45,52)(H,46,51).

What are the key properties of 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 726.80 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]methyl-formylamino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 123363782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).