About 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline
4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline (PubChem CID 143744701) has the molecular formula C24H29ClF3N3O
and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline.
Molecular Properties
| Compound Name | 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline |
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| PubChem CID | 143744701 |
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| Molecular Formula | C24H29ClF3N3O |
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| Molecular Weight | 467.96 g/mol |
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| Exact Mass | 467.20 |
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| IUPAC Name | 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline |
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| SMILES | [H]/N=C/c1cc(Cl)cc(C(OCC2(c3ccc(F)cc3)CCN(C)CC2)C(F)F)c1NCC |
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| InChI | InChI=1S/C24H29ClF3N3O/c1-3-30-21-16(14-29)12-18(25)13-20(21)22(23(27)28)32-15-24(8-10-31(2)11-9-24)17-4-6-19(26)7-5-17/h4-7,12-14,22-23,29-30H,3,8-11,15H2,1-2H3/b29-14+ |
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| InChIKey | DWEQIYDIUDTAKD-IPPBACCNSA-N |
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| XLogP | 5.89 |
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| TPSA | 48.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.96 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline?
The IUPAC name of 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline (CID 143744701) is 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline.
What is the SMILES notation for 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline?
The canonical SMILES for 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline is [H]/N=C/c1cc(Cl)cc(C(OCC2(c3ccc(F)cc3)CCN(C)CC2)C(F)F)c1NCC.
What is the InChIKey of 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline?
The InChIKey is DWEQIYDIUDTAKD-IPPBACCNSA-N. The full InChI is InChI=1S/C24H29ClF3N3O/c1-3-30-21-16(14-29)12-18(25)13-20(21)22(23(27)28)32-15-24(8-10-31(2)11-9-24)17-4-6-19(26)7-5-17/h4-7,12-14,22-23,29-30H,3,8-11,15H2,1-2H3/b29-14+.
What are the key properties of 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline?
4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline has a molecular weight of 467.96 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline is sourced from PubChem (CID 143744701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).