About 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate
2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 171351729) has the molecular formula C28H27F3N6O4
and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate.
Molecular Properties
| Compound Name | 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate |
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| PubChem CID | 171351729 |
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| Molecular Formula | C28H27F3N6O4 |
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| Molecular Weight | 568.56 g/mol |
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| Exact Mass | 568.20 |
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| IUPAC Name | 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate |
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| SMILES | Cc1nccn1-c1cc(C(=O)Nc2cccc(-c3cc(C(=O)OCCN4CCOCC4)[nH]n3)c2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H27F3N6O4/c1-18-32-5-6-37(18)23-15-20(13-21(16-23)28(29,30)31)26(38)33-22-4-2-3-19(14-22)24-17-25(35-34-24)27(39)41-12-9-36-7-10-40-11-8-36/h2-6,13-17H,7-12H2,1H3,(H,33,38)(H,34,35) |
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| InChIKey | HPTSLTMIIJYRQT-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 114.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.56 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate (CID 171351729) is 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate is Cc1nccn1-c1cc(C(=O)Nc2cccc(-c3cc(C(=O)OCCN4CCOCC4)[nH]n3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is HPTSLTMIIJYRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-18-32-5-6-37(18)23-15-20(13-21(16-23)28(29,30)31)26(38)33-22-4-2-3-19(14-22)24-17-25(35-34-24)27(39)41-12-9-36-7-10-40-11-8-36/h2-6,13-17H,7-12H2,1H3,(H,33,38)(H,34,35).
What are the key properties of 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate?
2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 568.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 171351729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).