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 Donors | |
|---|
| 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 |
Analyze [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 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).