About tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate
tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 59780719) has the molecular formula C26H41F2N3O4S
and a molecular weight of 529.69 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate |
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| PubChem CID | 59780719 |
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| Molecular Formula | C26H41F2N3O4S |
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| Molecular Weight | 529.69 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate |
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| SMILES | CN(C(=O)OC(C)(C)C)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1 |
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| InChI | InChI=1S/C26H41F2N3O4S/c1-26(2,3)35-25(32)29(4)23-8-11-30(12-9-23)13-10-24(20-16-21(27)18-22(28)17-20)19-6-14-31(15-7-19)36(5,33)34/h16-19,23-24H,6-15H2,1-5H3/t24-/m1/s1 |
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| InChIKey | ZQRHNYHXCSPYPX-XMMPIXPASA-N |
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| XLogP | 4.44 |
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| TPSA | 70.16 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.69 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate (CID 59780719) is tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is ZQRHNYHXCSPYPX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H41F2N3O4S/c1-26(2,3)35-25(32)29(4)23-8-11-30(12-9-23)13-10-24(20-16-21(27)18-22(28)17-20)19-6-14-31(15-7-19)36(5,33)34/h16-19,23-24H,6-15H2,1-5H3/t24-/m1/s1.
What are the key properties of tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 529.69 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 59780719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).