About N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920181) has the molecular formula C26H19BrClF4N3
and a molecular weight of 564.81 g/mol. Its IUPAC name is N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
Molecular Properties
| Compound Name | N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine |
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| PubChem CID | 58920181 |
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| Molecular Formula | C26H19BrClF4N3 |
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| Molecular Weight | 564.81 g/mol |
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| Exact Mass | 563.04 |
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| IUPAC Name | N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine |
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| SMILES | Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccnc2Br)c2ccc(Cl)cn2)c1 |
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| InChI | InChI=1S/C26H19BrClF4N3/c27-24-18(7-4-10-33-24)15-35-25(14-17-5-2-1-3-6-17,23-9-8-21(28)16-34-23)19-11-20(26(30,31)32)13-22(29)12-19/h1-13,16,35H,14-15H2 |
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| InChIKey | PLOQGOLSOQRJLL-UHFFFAOYSA-N |
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| XLogP | 7.33 |
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| TPSA | 37.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.81 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920181) is N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccnc2Br)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is PLOQGOLSOQRJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClF4N3/c27-24-18(7-4-10-33-24)15-35-25(14-17-5-2-1-3-6-17,23-9-8-21(28)16-34-23)19-11-20(26(30,31)32)13-22(29)12-19/h1-13,16,35H,14-15H2.
What are the key properties of N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 564.81 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-pyridinyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).