About (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
(2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (PubChem CID 70072572) has the molecular formula C24H36F3N3O4S
and a molecular weight of 519.63 g/mol. Its IUPAC name is (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.
Molecular Properties
| Compound Name | (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide |
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| PubChem CID | 70072572 |
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| Molecular Formula | C24H36F3N3O4S |
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| Molecular Weight | 519.63 g/mol |
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| Exact Mass | 519.24 |
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| IUPAC Name | (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide |
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| SMILES | CC(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)CCCN1CCCC(=O)C1 |
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| InChI | InChI=1S/C24H36F3N3O4S/c1-17(2)15-21(29-35(33,34)20-10-8-18(9-11-20)24(25,26)27)22(32)28-23(3,4)12-6-14-30-13-5-7-19(31)16-30/h8-11,17,21,29H,5-7,12-16H2,1-4H3,(H,28,32)/t21-/m0/s1 |
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| InChIKey | CTGLGKKOCOKNAX-NRFANRHFSA-N |
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| XLogP | 3.74 |
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| TPSA | 95.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.63 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The IUPAC name of (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (CID 70072572) is (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The canonical SMILES for (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is CC(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)CCCN1CCCC(=O)C1.
What is the InChIKey of (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The InChIKey is CTGLGKKOCOKNAX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36F3N3O4S/c1-17(2)15-21(29-35(33,34)20-10-8-18(9-11-20)24(25,26)27)22(32)28-23(3,4)12-6-14-30-13-5-7-19(31)16-30/h8-11,17,21,29H,5-7,12-16H2,1-4H3,(H,28,32)/t21-/m0/s1.
What are the key properties of (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
(2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide has a molecular weight of 519.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[2-methyl-5-(3-oxopiperidin-1-yl)pentan-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 70072572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).