About (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 44556045) has the molecular formula C26H32F2N2O5S
and a molecular weight of 522.61 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate |
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| PubChem CID | 44556045 |
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| Molecular Formula | C26H32F2N2O5S |
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| Molecular Weight | 522.61 g/mol |
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| Exact Mass | 522.20 |
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| IUPAC Name | (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate |
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| SMILES | CCCS(=O)(=O)c1ccc(-c2cc(F)c(OCC3CCN(C(=O)OC4(C)CC4)CC3)c(F)c2)c(C)n1 |
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| InChI | InChI=1S/C26H32F2N2O5S/c1-4-13-36(32,33)23-6-5-20(17(2)29-23)19-14-21(27)24(22(28)15-19)34-16-18-7-11-30(12-8-18)25(31)35-26(3)9-10-26/h5-6,14-15,18H,4,7-13,16H2,1-3H3 |
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| InChIKey | GLZFCVPLQPQVEC-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 85.80 Ų |
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| H-Bond Donors | |
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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
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 522.61 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate (CID 44556045) is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate is CCCS(=O)(=O)c1ccc(-c2cc(F)c(OCC3CCN(C(=O)OC4(C)CC4)CC3)c(F)c2)c(C)n1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is GLZFCVPLQPQVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O5S/c1-4-13-36(32,33)23-6-5-20(17(2)29-23)19-14-21(27)24(22(28)15-19)34-16-18-7-11-30(12-8-18)25(31)35-26(3)9-10-26/h5-6,14-15,18H,4,7-13,16H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 522.61 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-(2-methyl-6-propylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 44556045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).