About N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 11753343) has the molecular formula C30H40F2N2O4S
and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
Molecular Properties
| Compound Name | N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide |
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| PubChem CID | 11753343 |
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| Molecular Formula | C30H40F2N2O4S |
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| Molecular Weight | 562.72 g/mol |
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| Exact Mass | 562.27 |
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| IUPAC Name | N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide |
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| SMILES | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCOCC2)CC1 |
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| InChI | InChI=1S/C30H40F2N2O4S/c1-3-34(30(35)18-22-4-6-28(7-5-22)39(2,36)37)27-8-13-33(14-9-27)15-10-29(23-11-16-38-17-12-23)24-19-25(31)21-26(32)20-24/h4-7,19-21,23,27,29H,3,8-18H2,1-2H3/t29-/m1/s1 |
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| InChIKey | ZWUKPGOJXWEXKW-GDLZYMKVSA-N |
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| XLogP | 4.82 |
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| TPSA | 66.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 562.72 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 11753343) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCOCC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is ZWUKPGOJXWEXKW-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H40F2N2O4S/c1-3-34(30(35)18-22-4-6-28(7-5-22)39(2,36)37)27-8-13-33(14-9-27)15-10-29(23-11-16-38-17-12-23)24-19-25(31)21-26(32)20-24/h4-7,19-21,23,27,29H,3,8-18H2,1-2H3/t29-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 562.72 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 11753343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).