About 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine
1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine (PubChem CID 91510284) has the molecular formula C38H46Cl3FN8O4
and a molecular weight of 804.20 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine.
Molecular Properties
| Compound Name | 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine |
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| PubChem CID | 91510284 |
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| Molecular Formula | C38H46Cl3FN8O4 |
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| Molecular Weight | 804.20 g/mol |
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| Exact Mass | 802.27 |
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| IUPAC Name | 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine |
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| SMILES | CCOc1cc(CN2CCC(N(c3nc(Cl)ncc3OC)N(c3nc(Cl)ncc3OC)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F |
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| InChI | InChI=1S/C38H46Cl3FN8O4/c1-5-53-31-19-25(7-9-29(31)39)23-47-15-11-27(12-16-47)49(35-33(51-3)21-43-37(40)45-35)50(36-34(52-4)22-44-38(41)46-36)28-13-17-48(18-14-28)24-26-8-10-30(42)32(20-26)54-6-2/h7-10,19-22,27-28H,5-6,11-18,23-24H2,1-4H3 |
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| InChIKey | PMRRHULDFHWMID-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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| TPSA | 101.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 804.20 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?
The IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine (CID 91510284) is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine.
What is the SMILES notation for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?
The canonical SMILES for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine is CCOc1cc(CN2CCC(N(c3nc(Cl)ncc3OC)N(c3nc(Cl)ncc3OC)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F.
What is the InChIKey of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?
The InChIKey is PMRRHULDFHWMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl3FN8O4/c1-5-53-31-19-25(7-9-29(31)39)23-47-15-11-27(12-16-47)49(35-33(51-3)21-43-37(40)45-35)50(36-34(52-4)22-44-38(41)46-36)28-13-17-48(18-14-28)24-26-8-10-30(42)32(20-26)54-6-2/h7-10,19-22,27-28H,5-6,11-18,23-24H2,1-4H3.
What are the key properties of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine?
1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine has a molecular weight of 804.20 g/mol, XLogP of 7.74, 15 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]-1,2-bis(2-chloro-5-methoxypyrimidin-4-yl)-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]hydrazine is sourced from PubChem (CID 91510284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).