[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone

C31H29BrCl2F3N3O2 — CID 86595530

About [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone

[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone (PubChem CID 86595530) has the molecular formula C31H29BrCl2F3N3O2 and a molecular weight of 683.40 g/mol. Its IUPAC name is [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone
• PubChem CID: 86595530
• Molecular Formula: C31H29BrCl2F3N3O2
• Molecular Weight: 683.40 g/mol
• Exact Mass: 681.08
• IUPAC Name: [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone
• SMILES: CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(CBr)CC1
• InChI: InChI=1S/C31H29BrCl2F3N3O2/c1-2-42-26-17-22(31(35,36)37)7-12-25(26)29-38-27(20-3-8-23(33)9-4-20)28(21-5-10-24(34)11-6-21)40(29)30(41)39-15-13-19(18-32)14-16-39/h3-12,17,19,27-28H,2,13-16,18H2,1H3
• InChIKey: XQHJHXUBGFOPHC-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 45.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.40
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone?

The IUPAC name of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone (CID 86595530) is [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone?

The canonical SMILES for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone is CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(CBr)CC1.

What is the InChIKey of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone?

The InChIKey is XQHJHXUBGFOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrCl2F3N3O2/c1-2-42-26-17-22(31(35,36)37)7-12-25(26)29-38-27(20-3-8-23(33)9-4-20)28(21-5-10-24(34)11-6-21)40(29)30(41)39-15-13-19(18-32)14-16-39/h3-12,17,19,27-28H,2,13-16,18H2,1H3.

What are the key properties of [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone?

[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone has a molecular weight of 683.40 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 86595530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).