About 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 58920256) has the molecular formula C28H19ClF5N3
and a molecular weight of 527.92 g/mol. Its IUPAC name is 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile |
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| PubChem CID | 58920256 |
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| Molecular Formula | C28H19ClF5N3 |
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| Molecular Weight | 527.92 g/mol |
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| Exact Mass | 527.12 |
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| IUPAC Name | 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile |
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| SMILES | N#Cc1cc(CN[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F |
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| InChI | InChI=1S/C28H19ClF5N3/c29-23-7-9-26(36-17-23)27(14-18-4-2-1-3-5-18,21-11-22(28(32,33)34)13-24(30)12-21)37-16-19-6-8-25(31)20(10-19)15-35/h1-13,17,37H,14,16H2/t27-/m0/s1 |
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| InChIKey | QQEDFFMJFKGPTJ-MHZLTWQESA-N |
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| XLogP | 7.18 |
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| TPSA | 48.71 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.92 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (CID 58920256) is 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is N#Cc1cc(CN[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F.
What is the InChIKey of 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is QQEDFFMJFKGPTJ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H19ClF5N3/c29-23-7-9-26(36-17-23)27(14-18-4-2-1-3-5-18,21-11-22(28(32,33)34)13-24(30)12-21)37-16-19-6-8-25(31)20(10-19)15-35/h1-13,17,37H,14,16H2/t27-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 527.92 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 58920256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).