1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine

C40H52ClFN8O6 — CID 91181726

About 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine

1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine (PubChem CID 91181726) has the molecular formula C40H52ClFN8O6 and a molecular weight of 795.36 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine.

Molecular Properties

• Compound Name: 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine
• PubChem CID: 91181726
• Molecular Formula: C40H52ClFN8O6
• Molecular Weight: 795.36 g/mol
• Exact Mass: 794.37
• IUPAC Name: 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine
• SMILES: CCOc1cc(CN2CCC(N(c3nc(OC)cc(OC)n3)N(c3nc(OC)cc(OC)n3)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F
• InChI: InChI=1S/C40H52ClFN8O6/c1-7-55-33-21-27(9-11-31(33)41)25-47-17-13-29(14-18-47)49(39-43-35(51-3)23-36(44-39)52-4)50(40-45-37(53-5)24-38(46-40)54-6)30-15-19-48(20-16-30)26-28-10-12-32(42)34(22-28)56-8-2/h9-12,21-24,29-30H,7-8,13-20,25-26H2,1-6H3
• InChIKey: SVFUNHYGEDWOOA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 119.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.36
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?

The IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine (CID 91181726) is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine.

What is the SMILES notation for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?

The canonical SMILES for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine is CCOc1cc(CN2CCC(N(c3nc(OC)cc(OC)n3)N(c3nc(OC)cc(OC)n3)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F.

What is the InChIKey of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?

The InChIKey is SVFUNHYGEDWOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClFN8O6/c1-7-55-33-21-27(9-11-31(33)41)25-47-17-13-29(14-18-47)49(39-43-35(51-3)23-36(44-39)52-4)50(40-45-37(53-5)24-38(46-40)54-6)30-15-19-48(20-16-30)26-28-10-12-32(42)34(22-28)56-8-2/h9-12,21-24,29-30H,7-8,13-20,25-26H2,1-6H3.

What are the key properties of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?

1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine has a molecular weight of 795.36 g/mol, XLogP of 6.45, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(4,6-dimethoxypyrimidin-2-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine is sourced from PubChem (CID 91181726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).