About (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
(2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 67193687) has the molecular formula C25H26F3N5O3
and a molecular weight of 501.51 g/mol. Its IUPAC name is (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide |
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| PubChem CID | 67193687 |
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| Molecular Formula | C25H26F3N5O3 |
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| Molecular Weight | 501.51 g/mol |
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| Exact Mass | 501.20 |
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| IUPAC Name | (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide |
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| SMILES | Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC[C@@H]1C(N)=O |
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| InChI | InChI=1S/C25H26F3N5O3/c1-32-20(9-10-30-32)19-15-18(31-24(35)16-4-2-5-17(14-16)25(26,27)28)7-8-22(19)36-13-12-33-11-3-6-21(33)23(29)34/h2,4-5,7-10,14-15,21H,3,6,11-13H2,1H3,(H2,29,34)(H,31,35)/t21-/m1/s1 |
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| InChIKey | JMMNZZULPPRSAF-OAQYLSRUSA-N |
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| XLogP | 3.69 |
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| TPSA | 102.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.51 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide (CID 67193687) is (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JMMNZZULPPRSAF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-32-20(9-10-30-32)19-15-18(31-24(35)16-4-2-5-17(14-16)25(26,27)28)7-8-22(19)36-13-12-33-11-3-6-21(33)23(29)34/h2,4-5,7-10,14-15,21H,3,6,11-13H2,1H3,(H2,29,34)(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
(2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67193687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).