About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea (PubChem CID 58920089) has the molecular formula C25H22ClF4N3O2
and a molecular weight of 507.92 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea.
Molecular Properties
| Compound Name | 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea |
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| PubChem CID | 58920089 |
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| Molecular Formula | C25H22ClF4N3O2 |
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| Molecular Weight | 507.92 g/mol |
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| Exact Mass | 507.13 |
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| IUPAC Name | 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea |
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| SMILES | O=C(N[C@@H]1CCOC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 |
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| InChI | InChI=1S/C25H22ClF4N3O2/c26-19-6-7-22(31-14-19)24(13-16-4-2-1-3-5-16,33-23(34)32-21-8-9-35-15-21)17-10-18(25(28,29)30)12-20(27)11-17/h1-7,10-12,14,21H,8-9,13,15H2,(H2,32,33,34)/t21-,24+/m1/s1 |
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| InChIKey | DHMLGNAZPHKXCU-QPPBQGQZSA-N |
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| XLogP | 5.47 |
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| TPSA | 63.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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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 | 507.92 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea (CID 58920089) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea is O=C(N[C@@H]1CCOC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea?
The InChIKey is DHMLGNAZPHKXCU-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H22ClF4N3O2/c26-19-6-7-22(31-14-19)24(13-16-4-2-1-3-5-16,33-23(34)32-21-8-9-35-15-21)17-10-18(25(28,29)30)12-20(27)11-17/h1-7,10-12,14,21H,8-9,13,15H2,(H2,32,33,34)/t21-,24+/m1/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea has a molecular weight of 507.92 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea is sourced from PubChem (CID 58920089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).