[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate

C32H38ClFN4O2 — CID 89395121

About [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate (PubChem CID 89395121) has the molecular formula C32H38ClFN4O2 and a molecular weight of 565.13 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate.

Molecular Properties

• Compound Name: [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate
• PubChem CID: 89395121
• Molecular Formula: C32H38ClFN4O2
• Molecular Weight: 565.13 g/mol
• Exact Mass: 564.27
• IUPAC Name: [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate
• SMILES: C=C(C)CC(=O)OCc1cccnc1N1CCN(Cc2ccc(CN(CC)Cc3c(F)cccc3Cl)cc2)CC1
• InChI: InChI=1S/C32H38ClFN4O2/c1-4-36(22-28-29(33)8-5-9-30(28)34)20-25-10-12-26(13-11-25)21-37-15-17-38(18-16-37)32-27(7-6-14-35-32)23-40-31(39)19-24(2)3/h5-14H,2,4,15-23H2,1,3H3
• InChIKey: DQJBNVCHDIGOOG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.13
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate?

The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate (CID 89395121) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate.

What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate?

The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate is C=C(C)CC(=O)OCc1cccnc1N1CCN(Cc2ccc(CN(CC)Cc3c(F)cccc3Cl)cc2)CC1.

What is the InChIKey of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate?

The InChIKey is DQJBNVCHDIGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN4O2/c1-4-36(22-28-29(33)8-5-9-30(28)34)20-25-10-12-26(13-11-25)21-37-15-17-38(18-16-37)32-27(7-6-14-35-32)23-40-31(39)19-24(2)3/h5-14H,2,4,15-23H2,1,3H3.

What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate?

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate has a molecular weight of 565.13 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 3-methylbut-3-enoate is sourced from PubChem (CID 89395121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).