About 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine
3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine (PubChem CID 10218422) has the molecular formula C30H27Cl2F3N2O
and a molecular weight of 559.46 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine.
Molecular Properties
| Compound Name | 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine |
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| PubChem CID | 10218422 |
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| Molecular Formula | C30H27Cl2F3N2O |
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| Molecular Weight | 559.46 g/mol |
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| Exact Mass | 558.15 |
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| IUPAC Name | 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine |
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| SMILES | FC(F)(F)c1cccc(CN(CCCOc2cccc(Cl)n2)CC(c2ccccc2)c2ccccc2)c1Cl |
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| InChI | InChI=1S/C30H27Cl2F3N2O/c31-27-16-8-17-28(36-27)38-19-9-18-37(20-24-14-7-15-26(29(24)32)30(33,34)35)21-25(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-17,25H,9,18-21H2 |
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| InChIKey | CTLSZCCCKXOAKH-UHFFFAOYSA-N |
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| XLogP | 8.51 |
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| TPSA | 25.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.46 |
| LogP ≤ 5 | 8.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine (CID 10218422) is 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine is FC(F)(F)c1cccc(CN(CCCOc2cccc(Cl)n2)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine?
The InChIKey is CTLSZCCCKXOAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F3N2O/c31-27-16-8-17-28(36-27)38-19-9-18-37(20-24-14-7-15-26(29(24)32)30(33,34)35)21-25(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-17,25H,9,18-21H2.
What are the key properties of 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine?
3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine has a molecular weight of 559.46 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine is sourced from PubChem (CID 10218422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).