About [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
[(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69354585) has the molecular formula C29H30F3NO8S
and a molecular weight of 609.62 g/mol. Its IUPAC name is [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate |
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| PubChem CID | 69354585 |
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| Molecular Formula | C29H30F3NO8S |
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| Molecular Weight | 609.62 g/mol |
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| Exact Mass | 609.16 |
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| IUPAC Name | [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate |
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| SMILES | CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1 |
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| InChI | InChI=1S/C29H30F3NO8S/c1-2-4-20-19-24(40-23-8-6-21(7-9-23)29(30,31)32)12-15-26(20)39-18-17-38-22-10-13-25(14-11-22)42(36,37)33-16-3-5-27(33)41-28(34)35/h6-15,19,27H,2-5,16-18H2,1H3,(H,34,35)/t27-/m1/s1 |
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| InChIKey | CXGQGKVWSBDBMV-HHHXNRCGSA-N |
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| XLogP | 6.71 |
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| TPSA | 111.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.62 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (CID 69354585) is [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1.
What is the InChIKey of [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is CXGQGKVWSBDBMV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30F3NO8S/c1-2-4-20-19-24(40-23-8-6-21(7-9-23)29(30,31)32)12-15-26(20)39-18-17-38-22-10-13-25(14-11-22)42(36,37)33-16-3-5-27(33)41-28(34)35/h6-15,19,27H,2-5,16-18H2,1H3,(H,34,35)/t27-/m1/s1.
What are the key properties of [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 609.62 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[2-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]ethoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69354585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).