About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 58920676) has the molecular formula C26H23ClF5N3O
and a molecular weight of 523.93 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.
Molecular Properties
| Compound Name | 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea |
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| PubChem CID | 58920676 |
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| Molecular Formula | C26H23ClF5N3O |
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| Molecular Weight | 523.93 g/mol |
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| Exact Mass | 523.14 |
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| IUPAC Name | 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea |
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| SMILES | O=C(NC1CCCC1)N[C@@](Cc1ccc(F)cc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 |
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| InChI | InChI=1S/C26H23ClF5N3O/c27-19-7-10-23(33-15-19)25(14-16-5-8-20(28)9-6-16,35-24(36)34-22-3-1-2-4-22)17-11-18(26(30,31)32)13-21(29)12-17/h5-13,15,22H,1-4,14H2,(H2,34,35,36)/t25-/m0/s1 |
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| InChIKey | IRGXBUVZLHVAMZ-VWLOTQADSA-N |
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| XLogP | 6.76 |
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| TPSA | 54.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.93 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (CID 58920676) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is O=C(NC1CCCC1)N[C@@](Cc1ccc(F)cc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The InChIKey is IRGXBUVZLHVAMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23ClF5N3O/c27-19-7-10-23(33-15-19)25(14-16-5-8-20(28)9-6-16,35-24(36)34-22-3-1-2-4-22)17-11-18(26(30,31)32)13-21(29)12-17/h5-13,15,22H,1-4,14H2,(H2,34,35,36)/t25-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 523.93 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).