About N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497552) has the molecular formula C22H26ClF3N4O3
and a molecular weight of 486.92 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide |
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| PubChem CID | 122497552 |
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| Molecular Formula | C22H26ClF3N4O3 |
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| Molecular Weight | 486.92 g/mol |
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| Exact Mass | 486.16 |
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| IUPAC Name | N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide |
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| SMILES | CC(=O)N[C@@H](C)COC1CC(COc2ncnc(NCc3cccc(C(F)(F)F)c3)c2Cl)C1 |
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| InChI | InChI=1S/C22H26ClF3N4O3/c1-13(30-14(2)31)10-32-18-7-16(8-18)11-33-21-19(23)20(28-12-29-21)27-9-15-4-3-5-17(6-15)22(24,25)26/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,30,31)(H,27,28,29)/t13-,16?,18?/m0/s1 |
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| InChIKey | PEOZERJSPFTGBG-BELGNNRLSA-N |
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| XLogP | 4.46 |
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| TPSA | 85.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.92 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497552) is N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(NCc3cccc(C(F)(F)F)c3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is PEOZERJSPFTGBG-BELGNNRLSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3/c1-13(30-14(2)31)10-32-18-7-16(8-18)11-33-21-19(23)20(28-12-29-21)27-9-15-4-3-5-17(6-15)22(24,25)26/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,30,31)(H,27,28,29)/t13-,16?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 486.92 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-chloro-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).