About benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444149) has the molecular formula C26H22F5N5O2
and a molecular weight of 531.49 g/mol. Its IUPAC name is benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 145444149 |
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| Molecular Formula | C26H22F5N5O2 |
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| Molecular Weight | 531.49 g/mol |
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| Exact Mass | 531.17 |
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| IUPAC Name | benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | O=C(OCc1ccccc1)N1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CC(F)(F)C1 |
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| InChI | InChI=1S/C26H22F5N5O2/c27-25(28)10-17(13-36(15-25)24(37)38-14-16-6-2-1-3-7-16)34-23-33-12-20(26(29,30)31)22(35-23)19-11-32-21-9-5-4-8-18(19)21/h1-9,11-12,17,32H,10,13-15H2,(H,33,34,35)/t17-/m0/s1 |
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| InChIKey | ICFRPSKUUWJVCF-KRWDZBQOSA-N |
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| XLogP | 6.10 |
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| TPSA | 83.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.49 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444149) is benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CC(F)(F)C1.
What is the InChIKey of benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ICFRPSKUUWJVCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22F5N5O2/c27-25(28)10-17(13-36(15-25)24(37)38-14-16-6-2-1-3-7-16)34-23-33-12-20(26(29,30)31)22(35-23)19-11-32-21-9-5-4-8-18(19)21/h1-9,11-12,17,32H,10,13-15H2,(H,33,34,35)/t17-/m0/s1.
What are the key properties of benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).