1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine

C50H56ClFN8O4 — CID 90880301

About 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine

1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine (PubChem CID 90880301) has the molecular formula C50H56ClFN8O4 and a molecular weight of 887.50 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine.

Molecular Properties

• Compound Name: 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine
• PubChem CID: 90880301
• Molecular Formula: C50H56ClFN8O4
• Molecular Weight: 887.50 g/mol
• Exact Mass: 886.41
• IUPAC Name: 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine
• SMILES: CCOc1cc(CN2CCC(N(c3ncc(-c4ccc(OC)cc4)cn3)N(c3ncc(-c4ccc(OC)cc4)cn3)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F
• InChI: InChI=1S/C50H56ClFN8O4/c1-5-63-47-27-35(7-17-45(47)51)33-57-23-19-41(20-24-57)59(49-53-29-39(30-54-49)37-9-13-43(61-3)14-10-37)60(50-55-31-40(32-56-50)38-11-15-44(62-4)16-12-38)42-21-25-58(26-22-42)34-36-8-18-46(52)48(28-36)64-6-2/h7-18,27-32,41-42H,5-6,19-26,33-34H2,1-4H3
• InChIKey: XVIWKIAEASVJQH-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 101.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.50
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine?

The IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine (CID 90880301) is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine.

What is the SMILES notation for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine?

The canonical SMILES for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine is CCOc1cc(CN2CCC(N(c3ncc(-c4ccc(OC)cc4)cn3)N(c3ncc(-c4ccc(OC)cc4)cn3)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F.

What is the InChIKey of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine?

The InChIKey is XVIWKIAEASVJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClFN8O4/c1-5-63-47-27-35(7-17-45(47)51)33-57-23-19-41(20-24-57)59(49-53-29-39(30-54-49)37-9-13-43(61-3)14-10-37)60(50-55-31-40(32-56-50)38-11-15-44(62-4)16-12-38)42-21-25-58(26-22-42)34-36-8-18-46(52)48(28-36)64-6-2/h7-18,27-32,41-42H,5-6,19-26,33-34H2,1-4H3.

What are the key properties of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine?

1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine has a molecular weight of 887.50 g/mol, XLogP of 9.76, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine is sourced from PubChem (CID 90880301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).