About [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid
[1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid (PubChem CID 24861834) has the molecular formula C25H23ClF4N4O3
and a molecular weight of 538.93 g/mol. Its IUPAC name is [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid.
Molecular Properties
| Compound Name | [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid |
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| PubChem CID | 24861834 |
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| Molecular Formula | C25H23ClF4N4O3 |
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| Molecular Weight | 538.93 g/mol |
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| Exact Mass | 538.14 |
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| IUPAC Name | [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid |
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| SMILES | CCN(C(=O)O)C1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3F)n2)CC1 |
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| InChI | InChI=1S/C25H23ClF4N4O3/c1-2-33(24(36)37)17-9-11-32(12-10-17)21-14-22(35)34(18-6-3-15(4-7-18)25(28,29)30)23(31-21)19-8-5-16(26)13-20(19)27/h3-8,13-14,17H,2,9-12H2,1H3,(H,36,37) |
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| InChIKey | ACGISFMDXBVPDZ-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 538.93 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid?
The IUPAC name of [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid (CID 24861834) is [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid?
The canonical SMILES for [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid is CCN(C(=O)O)C1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid?
The InChIKey is ACGISFMDXBVPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N4O3/c1-2-33(24(36)37)17-9-11-32(12-10-17)21-14-22(35)34(18-6-3-15(4-7-18)25(28,29)30)23(31-21)19-8-5-16(26)13-20(19)27/h3-8,13-14,17H,2,9-12H2,1H3,(H,36,37).
What are the key properties of [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid?
[1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid has a molecular weight of 538.93 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 24861834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).