4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide

C41H39BrFN5O3 — CID 86607935

About 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide

4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 86607935) has the molecular formula C41H39BrFN5O3 and a molecular weight of 748.70 g/mol. Its IUPAC name is 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 86607935
• Molecular Formula: C41H39BrFN5O3
• Molecular Weight: 748.70 g/mol
• Exact Mass: 747.22
• IUPAC Name: 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
• SMILES: CCOc1cc(CN(c2ccc(C(N)=NO)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(OC(C)C)c1
• InChI: InChI=1S/C41H39BrFN5O3/c1-4-50-35-24-30(38(43)36(25-35)51-28(2)3)26-47(34-22-20-29(21-23-34)39(44)46-49)40-45-37(42)27-48(40)41(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,27-28,49H,4,26H2,1-3H3,(H2,44,46)
• InChIKey: DNKKWDJMAQJVMV-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 98.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.70
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide (CID 86607935) is 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide is CCOc1cc(CN(c2ccc(C(N)=NO)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(OC(C)C)c1.

What is the InChIKey of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?

The InChIKey is DNKKWDJMAQJVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BrFN5O3/c1-4-50-35-24-30(38(43)36(25-35)51-28(2)3)26-47(34-22-20-29(21-23-34)39(44)46-49)40-45-37(42)27-48(40)41(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,27-28,49H,4,26H2,1-3H3,(H2,44,46).

What are the key properties of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?

4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 748.70 g/mol, XLogP of 9.24, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 86607935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).