About [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
[(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013322) has the molecular formula C19H20ClF3N4O3S2
and a molecular weight of 508.98 g/mol. Its IUPAC name is [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
Molecular Properties
| Compound Name | [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone |
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| PubChem CID | 118013322 |
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| Molecular Formula | C19H20ClF3N4O3S2 |
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| Molecular Weight | 508.98 g/mol |
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| Exact Mass | 508.06 |
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| IUPAC Name | [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone |
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| SMILES | O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(Cl)s1 |
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| InChI | InChI=1S/C19H20ClF3N4O3S2/c20-16-2-1-15(31-16)14-11-26(18-24-9-13(10-25-18)19(21,22)23)5-6-27(14)17(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12,14H,3-8,11H2/t14-/m1/s1 |
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| InChIKey | VSICMRXAUSUMMB-CQSZACIVSA-N |
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| XLogP | 3.42 |
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| TPSA | 83.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 508.98 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013322) is [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(Cl)s1.
What is the InChIKey of [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is VSICMRXAUSUMMB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20ClF3N4O3S2/c20-16-2-1-15(31-16)14-11-26(18-24-9-13(10-25-18)19(21,22)23)5-6-27(14)17(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12,14H,3-8,11H2/t14-/m1/s1.
What are the key properties of [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 508.98 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).