About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine (PubChem CID 10218762) has the molecular formula C34H36ClF3N4O
and a molecular weight of 609.14 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine.
Molecular Properties
| Compound Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine |
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| PubChem CID | 10218762 |
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| Molecular Formula | C34H36ClF3N4O |
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| Molecular Weight | 609.14 g/mol |
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| Exact Mass | 608.25 |
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| IUPAC Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine |
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| SMILES | FC(F)(F)c1cccc(CN(CCCOc2cccc(N3CCNCC3)n2)CC(c2ccccc2)c2ccccc2)c1Cl |
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| InChI | InChI=1S/C34H36ClF3N4O/c35-33-28(14-7-15-30(33)34(36,37)38)24-41(25-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27)20-9-23-43-32-17-8-16-31(40-32)42-21-18-39-19-22-42/h1-8,10-17,29,39H,9,18-25H2 |
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| InChIKey | PXRNUNVHPAWZPR-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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| TPSA | 40.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.14 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine (CID 10218762) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine is FC(F)(F)c1cccc(CN(CCCOc2cccc(N3CCNCC3)n2)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine?
The InChIKey is PXRNUNVHPAWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF3N4O/c35-33-28(14-7-15-30(33)34(36,37)38)24-41(25-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27)20-9-23-43-32-17-8-16-31(40-32)42-21-18-39-19-22-42/h1-8,10-17,29,39H,9,18-25H2.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine has a molecular weight of 609.14 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine is sourced from PubChem (CID 10218762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).