[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate

C60H72Cl2F2N8O4 — CID 89350775

About [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate (PubChem CID 89350775) has the molecular formula C60H72Cl2F2N8O4 and a molecular weight of 1078.19 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate
• PubChem CID: 89350775
• Molecular Formula: C60H72Cl2F2N8O4
• Molecular Weight: 1078.19 g/mol
• Exact Mass: 1076.50
• IUPAC Name: [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate
• SMILES: CCN(Cc1ccc(CN2CCN(c3ncccc3CC(=O)OC)CC2)cc1)Cc1c(F)cccc1Cl.CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)C(C)C)CC2)cc1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C31H38ClFN4O2.C29H34ClFN4O2/c1-4-35(21-27-28(32)8-5-9-29(27)33)19-24-10-12-25(13-11-24)20-36-15-17-37(18-16-36)30-26(7-6-14-34-30)22-39-31(38)23(2)3;1-3-33(21-25-26(30)7-4-8-27(25)31)19-22-9-11-23(12-10-22)20-34-14-16-35(17-15-34)29-24(6-5-13-32-29)18-28(36)37-2/h5-14,23H,4,15-22H2,1-3H3;4-13H,3,14-21H2,1-2H3
• InChIKey: SESZCCVLNWXQJU-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 97.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.19
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate?

The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate (CID 89350775) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate.

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

The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate is CCN(Cc1ccc(CN2CCN(c3ncccc3CC(=O)OC)CC2)cc1)Cc1c(F)cccc1Cl.CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)C(C)C)CC2)cc1)Cc1c(F)cccc1Cl.

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

The InChIKey is SESZCCVLNWXQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN4O2.C29H34ClFN4O2/c1-4-35(21-27-28(32)8-5-9-29(27)33)19-24-10-12-25(13-11-24)20-36-15-17-37(18-16-36)30-26(7-6-14-34-30)22-39-31(38)23(2)3;1-3-33(21-25-26(30)7-4-8-27(25)31)19-22-9-11-23(12-10-22)20-34-14-16-35(17-15-34)29-24(6-5-13-32-29)18-28(36)37-2/h5-14,23H,4,15-22H2,1-3H3;4-13H,3,14-21H2,1-2H3.

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

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate has a molecular weight of 1078.19 g/mol, XLogP of 10.85, 21 rotatable bonds, 0 hydrogen bond donors, and 12 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 2-methylpropanoate;methyl 2-[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 89350775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).