5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

C34H37F5N4O2 — CID 142917269

About 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (PubChem CID 142917269) has the molecular formula C34H37F5N4O2 and a molecular weight of 628.69 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.

Molecular Properties

• Compound Name: 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
• PubChem CID: 142917269
• Molecular Formula: C34H37F5N4O2
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.28
• IUPAC Name: 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
• SMILES: COCCNCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C34H37F5N4O2/c1-45-22-17-40-23-31-41-33(26-7-11-29(35)12-8-26,27-9-13-30(36)14-10-27)32(44)43(31)19-2-18-42-20-15-25(16-21-42)24-3-5-28(6-4-24)34(37,38)39/h3-14,25,40H,2,15-23H2,1H3
• InChIKey: OFBCHNXOADLTAH-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

The IUPAC name of 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (CID 142917269) is 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.

What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is COCCNCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

The InChIKey is OFBCHNXOADLTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F5N4O2/c1-45-22-17-40-23-31-41-33(26-7-11-29(35)12-8-26,27-9-13-30(36)14-10-27)32(44)43(31)19-2-18-42-20-15-25(16-21-42)24-3-5-28(6-4-24)34(37,38)39/h3-14,25,40H,2,15-23H2,1H3.

What are the key properties of 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?

5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one has a molecular weight of 628.69 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-fluorophenyl)-2-[(2-methoxyethylamino)methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).