About N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 67322249) has the molecular formula C26H32F3N5O4S
and a molecular weight of 567.63 g/mol. Its IUPAC name is N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 67322249 |
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| Molecular Formula | C26H32F3N5O4S |
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| Molecular Weight | 567.63 g/mol |
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| Exact Mass | 567.21 |
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| IUPAC Name | N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide |
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| SMILES | CS(=O)(=O)c1cnc(N2CCC(CC(=O)N[C@@H]3CCCNC3)CC2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1 |
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| InChI | InChI=1S/C26H32F3N5O4S/c1-39(37,38)21-14-22(33-25(36)18-4-2-5-19(13-18)26(27,28)29)24(31-16-21)34-10-7-17(8-11-34)12-23(35)32-20-6-3-9-30-15-20/h2,4-5,13-14,16-17,20,30H,3,6-12,15H2,1H3,(H,32,35)(H,33,36)/t20-/m1/s1 |
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| InChIKey | IFXQYEAKNKYEAH-HXUWFJFHSA-N |
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| XLogP | 3.23 |
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| TPSA | 120.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.63 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 67322249) is N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)N[C@@H]3CCCNC3)CC2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IFXQYEAKNKYEAH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32F3N5O4S/c1-39(37,38)21-14-22(33-25(36)18-4-2-5-19(13-18)26(27,28)29)24(31-16-21)34-10-7-17(8-11-34)12-23(35)32-20-6-3-9-30-15-20/h2,4-5,13-14,16-17,20,30H,3,6-12,15H2,1H3,(H,32,35)(H,33,36)/t20-/m1/s1.
What are the key properties of N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 567.63 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67322249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).