1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine

C50H56FI2N7O6 — CID 91019721

About 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine (PubChem CID 91019721) has the molecular formula C50H56FI2N7O6 and a molecular weight of 1123.85 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine.

Molecular Properties

• Compound Name: 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine
• PubChem CID: 91019721
• Molecular Formula: C50H56FI2N7O6
• Molecular Weight: 1123.85 g/mol
• Exact Mass: 1123.24
• IUPAC Name: 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine
• SMILES: CCOc1cc(CN2CCC(N(c3nc4c(I)cccc4o3)N(c3nc4c(I)cccc4o3)C3CCN(Cc4cc(OCC)c(-n5cccc5)c(OCC)c4)CC3)CC2)cc(OCC)c1F
• InChI: InChI=1S/C50H56FI2N7O6/c1-5-61-41-27-33(28-42(45(41)51)62-6-2)31-56-23-17-35(18-24-56)59(49-54-46-37(52)13-11-15-39(46)65-49)60(50-55-47-38(53)14-12-16-40(47)66-50)36-19-25-57(26-20-36)32-34-29-43(63-7-3)48(44(30-34)64-8-4)58-21-9-10-22-58/h9-16,21-22,27-30,35-36H,5-8,17-20,23-26,31-32H2,1-4H3
• InChIKey: QKTFYUALEGUHLY-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 106.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.85
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine?

The IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine (CID 91019721) is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine.

What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine?

The canonical SMILES for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine is CCOc1cc(CN2CCC(N(c3nc4c(I)cccc4o3)N(c3nc4c(I)cccc4o3)C3CCN(Cc4cc(OCC)c(-n5cccc5)c(OCC)c4)CC3)CC2)cc(OCC)c1F.

What is the InChIKey of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine?

The InChIKey is QKTFYUALEGUHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56FI2N7O6/c1-5-61-41-27-33(28-42(45(41)51)62-6-2)31-56-23-17-35(18-24-56)59(49-54-46-37(52)13-11-15-39(46)65-49)60(50-55-47-38(53)14-12-16-40(47)66-50)36-19-25-57(26-20-36)32-34-29-43(63-7-3)48(44(30-34)64-8-4)58-21-9-10-22-58/h9-16,21-22,27-30,35-36H,5-8,17-20,23-26,31-32H2,1-4H3.

What are the key properties of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine?

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine has a molecular weight of 1123.85 g/mol, XLogP of 11.26, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine is sourced from PubChem (CID 91019721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).