About ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate
ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate (PubChem CID 89463844) has the molecular formula C27H27F3N4O4
and a molecular weight of 528.53 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate |
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| PubChem CID | 89463844 |
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| Molecular Formula | C27H27F3N4O4 |
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| Molecular Weight | 528.53 g/mol |
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| Exact Mass | 528.20 |
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| IUPAC Name | ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate |
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| SMILES | CCOC(=O)Cn1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1 |
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| InChI | InChI=1S/C27H27F3N4O4/c1-2-37-25(35)17-34-16-20(14-32-34)26(36)33-22-9-6-18(7-10-22)12-19-4-3-5-23(13-19)38-24-11-8-21(15-31-24)27(28,29)30/h3-5,8,11-16,22H,2,6-7,9-10,17H2,1H3,(H,33,36)/b18-12- |
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| InChIKey | NHMYADJKUGXOGQ-PDGQHHTCSA-N |
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| XLogP | 5.41 |
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| TPSA | 95.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.53 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate (CID 89463844) is ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1.
What is the InChIKey of ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate?
The InChIKey is NHMYADJKUGXOGQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-2-37-25(35)17-34-16-20(14-32-34)26(36)33-22-9-6-18(7-10-22)12-19-4-3-5-23(13-19)38-24-11-8-21(15-31-24)27(28,29)30/h3-5,8,11-16,22H,2,6-7,9-10,17H2,1H3,(H,33,36)/b18-12-.
What are the key properties of ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate?
ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate has a molecular weight of 528.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 89463844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).