About 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 58921036) has the molecular formula C28H20ClF7N2O
and a molecular weight of 568.92 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine.
Molecular Properties
| Compound Name | 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine |
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| PubChem CID | 58921036 |
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| Molecular Formula | C28H20ClF7N2O |
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| Molecular Weight | 568.92 g/mol |
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| Exact Mass | 568.12 |
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| IUPAC Name | 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine |
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| SMILES | Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(OC(F)(F)F)c2)c2ccc(Cl)cn2)c1 |
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| InChI | InChI=1S/C28H20ClF7N2O/c29-22-9-10-25(37-17-22)26(15-18-5-2-1-3-6-18,20-12-21(27(31,32)33)14-23(30)13-20)38-16-19-7-4-8-24(11-19)39-28(34,35)36/h1-14,17,38H,15-16H2 |
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| InChIKey | QHXZHVMOOMAYJI-UHFFFAOYSA-N |
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| XLogP | 8.07 |
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| TPSA | 34.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.92 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine (CID 58921036) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(OC(F)(F)F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is QHXZHVMOOMAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF7N2O/c29-22-9-10-25(37-17-22)26(15-18-5-2-1-3-6-18,20-12-21(27(31,32)33)14-23(30)13-20)38-16-19-7-4-8-24(11-19)39-28(34,35)36/h1-14,17,38H,15-16H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 568.92 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 58921036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).