About [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
[2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013382) has the molecular formula C22H25F3N4O3S2
and a molecular weight of 514.60 g/mol. Its IUPAC name is [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
Molecular Properties
| Compound Name | [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone |
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| PubChem CID | 118013382 |
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| Molecular Formula | C22H25F3N4O3S2 |
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| Molecular Weight | 514.60 g/mol |
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| Exact Mass | 514.13 |
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| IUPAC Name | [2-(5-cyclopropylthiophen-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)CC1c1ccc(C2CC2)s1 |
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| InChI | InChI=1S/C22H25F3N4O3S2/c23-22(24,25)16-11-26-21(27-12-16)28-7-8-29(20(30)15-5-9-34(31,32)10-6-15)17(13-28)19-4-3-18(33-19)14-1-2-14/h3-4,11-12,14-15,17H,1-2,5-10,13H2 |
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| InChIKey | XTIBQJHCKWFCMK-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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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 | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.60 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013382) is [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(5-cyclopropylthiophen-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)CC1c1ccc(C2CC2)s1.
What is the InChIKey of [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is XTIBQJHCKWFCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S2/c23-22(24,25)16-11-26-21(27-12-16)28-7-8-29(20(30)15-5-9-34(31,32)10-6-15)17(13-28)19-4-3-18(33-19)14-1-2-14/h3-4,11-12,14-15,17H,1-2,5-10,13H2.
What are the key properties of [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 514.60 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-cyclopropylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).