About (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 14754222) has the molecular formula C17H21F3N6O4
and a molecular weight of 430.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide |
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| PubChem CID | 14754222 |
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| Molecular Formula | C17H21F3N6O4 |
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| Molecular Weight | 430.39 g/mol |
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| Exact Mass | 430.16 |
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| IUPAC Name | (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide |
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| SMILES | NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1[nH]cnc1C(F)(F)F)NC(=O)[C@@H]1CCC(=O)N1 |
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| InChI | InChI=1S/C17H21F3N6O4/c18-17(19,20)13-9(22-7-23-13)6-10(25-15(29)8-3-4-12(27)24-8)16(30)26-5-1-2-11(26)14(21)28/h7-8,10-11H,1-6H2,(H2,21,28)(H,22,23)(H,24,27)(H,25,29)/t8-,10-,11-/m0/s1 |
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| InChIKey | BLZCMBVLLZFPFJ-LSJOCFKGSA-N |
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| XLogP | -0.79 |
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| TPSA | 150.28 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 430.39 |
| LogP ≤ 5 | -0.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 14754222) is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1[nH]cnc1C(F)(F)F)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BLZCMBVLLZFPFJ-LSJOCFKGSA-N. The full InChI is InChI=1S/C17H21F3N6O4/c18-17(19,20)13-9(22-7-23-13)6-10(25-15(29)8-3-4-12(27)24-8)16(30)26-5-1-2-11(26)14(21)28/h7-8,10-11H,1-6H2,(H2,21,28)(H,22,23)(H,24,27)(H,25,29)/t8-,10-,11-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 430.39 g/mol, XLogP of -0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 14754222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).