About [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone (PubChem CID 90017622) has the molecular formula C30H38F3N3O3
and a molecular weight of 545.65 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone.
Molecular Properties
| Compound Name | [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone |
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| PubChem CID | 90017622 |
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| Molecular Formula | C30H38F3N3O3 |
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| Molecular Weight | 545.65 g/mol |
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| Exact Mass | 545.29 |
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| IUPAC Name | [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone |
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| SMILES | O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCCCC4)CC3)nc2)cc1)N1CC[C@H](O)C1 |
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| InChI | InChI=1S/C30H38F3N3O3/c31-30(32,33)29(13-2-1-3-14-29)21-35-15-10-22(11-16-35)20-39-27-9-8-25(18-34-27)23-4-6-24(7-5-23)28(38)36-17-12-26(37)19-36/h4-9,18,22,26,37H,1-3,10-17,19-21H2/t26-/m0/s1 |
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| InChIKey | WJHHODHGJFNITL-SANMLTNESA-N |
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| XLogP | 5.56 |
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| TPSA | 65.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 545.65 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone (CID 90017622) is [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone is O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCCCC4)CC3)nc2)cc1)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
The InChIKey is WJHHODHGJFNITL-SANMLTNESA-N. The full InChI is InChI=1S/C30H38F3N3O3/c31-30(32,33)29(13-2-1-3-14-29)21-35-15-10-22(11-16-35)20-39-27-9-8-25(18-34-27)23-4-6-24(7-5-23)28(38)36-17-12-26(37)19-36/h4-9,18,22,26,37H,1-3,10-17,19-21H2/t26-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone has a molecular weight of 545.65 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone is sourced from PubChem (CID 90017622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).