About 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine
3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine (PubChem CID 159537114) has the molecular formula C34H35Cl5I2N4O2
and a molecular weight of 962.75 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine.
Molecular Properties
| Compound Name | 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine |
|---|
| PubChem CID | 159537114 |
|---|
| Molecular Formula | C34H35Cl5I2N4O2 |
|---|
| Molecular Weight | 962.75 g/mol |
|---|
| Exact Mass | 959.93 |
|---|
| IUPAC Name | 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine |
|---|
| SMILES | CC1CCN(c2nccc(Oc3ccc(I)cc3Cl)c2Cl)CC1.CC1CCNCC1.Clc1cc(I)ccc1Oc1ccnc(Cl)c1Cl |
|---|
| InChI | InChI=1S/C17H17Cl2IN2O.C11H5Cl3INO.C6H13N/c1-11-5-8-22(9-6-11)17-16(19)15(4-7-21-17)23-14-3-2-12(20)10-13(14)18;12-7-5-6(15)1-2-8(7)17-9-3-4-16-11(14)10(9)13;1-6-2-4-7-5-3-6/h2-4,7,10-11H,5-6,8-9H2,1H3;1-5H;6-7H,2-5H2,1H3 |
|---|
| InChIKey | MDSRJQQVSYRUMI-UHFFFAOYSA-N |
|---|
| XLogP | 12.47 |
|---|
| TPSA | 59.51 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 962.75 |
| LogP ≤ 5 | 12.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine 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 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine?
The IUPAC name of 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine (CID 159537114) is 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine.
What is the SMILES notation for 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine?
The canonical SMILES for 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine is CC1CCN(c2nccc(Oc3ccc(I)cc3Cl)c2Cl)CC1.CC1CCNCC1.Clc1cc(I)ccc1Oc1ccnc(Cl)c1Cl.
What is the InChIKey of 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine?
The InChIKey is MDSRJQQVSYRUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2IN2O.C11H5Cl3INO.C6H13N/c1-11-5-8-22(9-6-11)17-16(19)15(4-7-21-17)23-14-3-2-12(20)10-13(14)18;12-7-5-6(15)1-2-8(7)17-9-3-4-16-11(14)10(9)13;1-6-2-4-7-5-3-6/h2-4,7,10-11H,5-6,8-9H2,1H3;1-5H;6-7H,2-5H2,1H3.
What are the key properties of 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine?
3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine has a molecular weight of 962.75 g/mol, XLogP of 12.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-4-iodophenoxy)-2-(4-methylpiperidin-1-yl)pyridine;2,3-dichloro-4-(2-chloro-4-iodophenoxy)pyridine;4-methylpiperidine is sourced from PubChem (CID 159537114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).