2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde

C34H38Cl2F3N5O4 — CID 87887356

About 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde

2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde (PubChem CID 87887356) has the molecular formula C34H38Cl2F3N5O4 and a molecular weight of 708.61 g/mol. Its IUPAC name is 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde
• PubChem CID: 87887356
• Molecular Formula: C34H38Cl2F3N5O4
• Molecular Weight: 708.61 g/mol
• Exact Mass: 707.23
• IUPAC Name: 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde
• SMILES: CCOc1cc(C(F)(F)F)ccc1C1(C(=O)N2CCN(C(C=O)NCCOC)CC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C34H38Cl2F3N5O4/c1-3-48-28-20-24(34(37,38)39)8-13-27(28)33(32(46)44-17-15-43(16-18-44)29(21-45)40-14-19-47-2)41-30(22-4-9-25(35)10-5-22)31(42-33)23-6-11-26(36)12-7-23/h4-13,20-21,29-31,40-42H,3,14-19H2,1-2H3
• InChIKey: QZXFGWNEZBPJCC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde?

The IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde (CID 87887356) is 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde.

What is the SMILES notation for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde?

The canonical SMILES for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde is CCOc1cc(C(F)(F)F)ccc1C1(C(=O)N2CCN(C(C=O)NCCOC)CC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.

What is the InChIKey of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde?

The InChIKey is QZXFGWNEZBPJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2F3N5O4/c1-3-48-28-20-24(34(37,38)39)8-13-27(28)33(32(46)44-17-15-43(16-18-44)29(21-45)40-14-19-47-2)41-30(22-4-9-25(35)10-5-22)31(42-33)23-6-11-26(36)12-7-23/h4-13,20-21,29-31,40-42H,3,14-19H2,1-2H3.

What are the key properties of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde?

2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde has a molecular weight of 708.61 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde is sourced from PubChem (CID 87887356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).