About [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate
[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate (PubChem CID 66901608) has the molecular formula C31H33F3N4O3
and a molecular weight of 566.62 g/mol. Its IUPAC name is [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate.
Molecular Properties
| Compound Name | [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate |
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| PubChem CID | 66901608 |
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| Molecular Formula | C31H33F3N4O3 |
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| Molecular Weight | 566.62 g/mol |
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| Exact Mass | 566.25 |
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| IUPAC Name | [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate |
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| SMILES | Cc1cc(-c2cncc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1 |
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| InChI | InChI=1S/C31H33F3N4O3/c1-20-15-27(23-16-24(18-35-17-23)31(32,33)34)36-21(2)28(20)29(39)37-13-10-25(11-14-37)38-12-6-9-26(38)19-41-30(40)22-7-4-3-5-8-22/h3-5,7-8,15-18,25-26H,6,9-14,19H2,1-2H3/t26-/m0/s1 |
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| InChIKey | AIKIYKHCSHZBPS-SANMLTNESA-N |
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| XLogP | 5.71 |
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| TPSA | 75.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.62 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate (CID 66901608) is [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate is Cc1cc(-c2cncc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1.
What is the InChIKey of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The InChIKey is AIKIYKHCSHZBPS-SANMLTNESA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-20-15-27(23-16-24(18-35-17-23)31(32,33)34)36-21(2)28(20)29(39)37-13-10-25(11-14-37)38-12-6-9-26(38)19-41-30(40)22-7-4-3-5-8-22/h3-5,7-8,15-18,25-26H,6,9-14,19H2,1-2H3/t26-/m0/s1.
What are the key properties of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate has a molecular weight of 566.62 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 66901608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).