4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde

C30H32F2N4O2 — CID 142702502

About 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde

4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde (PubChem CID 142702502) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde
• PubChem CID: 142702502
• Molecular Formula: C30H32F2N4O2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde
• SMILES: O=Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H32F2N4O2/c31-25-9-8-24(28(32)16-25)18-33-26-17-29(36(20-26)19-22-4-2-1-3-5-22)30(38)35-14-12-34(13-15-35)27-10-6-23(21-37)7-11-27/h1-11,16,21,26,29,33H,12-15,17-20H2/t26-,29-/m0/s1
• InChIKey: XLPUHIVASAMSMG-WNJJXGMVSA-N
• XLogP: 3.86
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde?

The IUPAC name of 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde (CID 142702502) is 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde.

What is the SMILES notation for 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde?

The canonical SMILES for 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)cc1.

What is the InChIKey of 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde?

The InChIKey is XLPUHIVASAMSMG-WNJJXGMVSA-N. The full InChI is InChI=1S/C30H32F2N4O2/c31-25-9-8-24(28(32)16-25)18-33-26-17-29(36(20-26)19-22-4-2-1-3-5-22)30(38)35-14-12-34(13-15-35)27-10-6-23(21-37)7-11-27/h1-11,16,21,26,29,33H,12-15,17-20H2/t26-,29-/m0/s1.

What are the key properties of 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde?

4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde has a molecular weight of 518.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 142702502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).