About 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine
2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine (PubChem CID 58111152) has the molecular formula C22H30F3N3O3S
and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine.
Molecular Properties
| Compound Name | 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine |
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| PubChem CID | 58111152 |
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| Molecular Formula | C22H30F3N3O3S |
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| Molecular Weight | 473.56 g/mol |
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| Exact Mass | 473.20 |
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| IUPAC Name | 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine |
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| SMILES | CS(=O)(=O)N1CC=C(c2ccc(OCC3CCN(CC4(C(F)(F)F)CC4)CC3)cn2)CC1 |
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| InChI | InChI=1S/C22H30F3N3O3S/c1-32(29,30)28-12-6-18(7-13-28)20-3-2-19(14-26-20)31-15-17-4-10-27(11-5-17)16-21(8-9-21)22(23,24)25/h2-3,6,14,17H,4-5,7-13,15-16H2,1H3 |
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| InChIKey | BTUGYBAGVAHPAI-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 62.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 473.56 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine?
The IUPAC name of 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine (CID 58111152) is 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine.
What is the SMILES notation for 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine?
The canonical SMILES for 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine is CS(=O)(=O)N1CC=C(c2ccc(OCC3CCN(CC4(C(F)(F)F)CC4)CC3)cn2)CC1.
What is the InChIKey of 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine?
The InChIKey is BTUGYBAGVAHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3S/c1-32(29,30)28-12-6-18(7-13-28)20-3-2-19(14-26-20)31-15-17-4-10-27(11-5-17)16-21(8-9-21)22(23,24)25/h2-3,6,14,17H,4-5,7-13,15-16H2,1H3.
What are the key properties of 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine?
2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine has a molecular weight of 473.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]pyridine is sourced from PubChem (CID 58111152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).