About [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate
[1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate (PubChem CID 87889145) has the molecular formula C27H28F3N5O5S
and a molecular weight of 591.61 g/mol. Its IUPAC name is [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate |
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| PubChem CID | 87889145 |
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| Molecular Formula | C27H28F3N5O5S |
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| Molecular Weight | 591.61 g/mol |
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| Exact Mass | 591.18 |
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| IUPAC Name | [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate |
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| SMILES | CC(C)(C)OC(=O)NC1CCN(c2cccc3ccc(-n4cnc5cc(OS(=O)(=O)C(F)(F)F)ccc54)nc23)CC1 |
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| InChI | InChI=1S/C27H28F3N5O5S/c1-26(2,3)39-25(36)32-18-11-13-34(14-12-18)22-6-4-5-17-7-10-23(33-24(17)22)35-16-31-20-15-19(8-9-21(20)35)40-41(37,38)27(28,29)30/h4-10,15-16,18H,11-14H2,1-3H3,(H,32,36) |
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| InChIKey | QMXLFINCERYCFG-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 115.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.61 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate (CID 87889145) is [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1CCN(c2cccc3ccc(-n4cnc5cc(OS(=O)(=O)C(F)(F)F)ccc54)nc23)CC1.
What is the InChIKey of [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate?
The InChIKey is QMXLFINCERYCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5S/c1-26(2,3)39-25(36)32-18-11-13-34(14-12-18)22-6-4-5-17-7-10-23(33-24(17)22)35-16-31-20-15-19(8-9-21(20)35)40-41(37,38)27(28,29)30/h4-10,15-16,18H,11-14H2,1-3H3,(H,32,36).
What are the key properties of [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate?
[1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate has a molecular weight of 591.61 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87889145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).