4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

C33H26F6N4O3 — CID 142732325

About 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 142732325) has the molecular formula C33H26F6N4O3 and a molecular weight of 640.58 g/mol. Its IUPAC name is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 142732325
• Molecular Formula: C33H26F6N4O3
• Molecular Weight: 640.58 g/mol
• Exact Mass: 640.19
• IUPAC Name: 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
• SMILES: COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=NO)cc3)c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H26F6N4O3/c1-45-26-11-7-20(8-12-26)28-29(21-9-13-27(46-2)14-10-21)43(18-19-3-5-22(6-4-19)30(40)42-44)31(41-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17,44H,18H2,1-2H3,(H2,40,42)
• InChIKey: LKJKDLQVHCCYBP-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.58
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 142732325) is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=NO)cc3)c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?

The InChIKey is LKJKDLQVHCCYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N4O3/c1-45-26-11-7-20(8-12-26)28-29(21-9-13-27(46-2)14-10-21)43(18-19-3-5-22(6-4-19)30(40)42-44)31(41-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17,44H,18H2,1-2H3,(H2,40,42).

What are the key properties of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?

4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 640.58 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 142732325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).