About ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride (PubChem CID 127032223) has the molecular formula C27H27ClF3N3O4
and a molecular weight of 549.98 g/mol. Its IUPAC name is ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride.
Molecular Properties
| Compound Name | ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride |
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| PubChem CID | 127032223 |
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| Molecular Formula | C27H27ClF3N3O4 |
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| Molecular Weight | 549.98 g/mol |
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| Exact Mass | 549.16 |
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| IUPAC Name | ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride |
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| SMILES | CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl |
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| InChI | InChI=1S/C27H26F3N3O4.ClH/c1-2-37-26(36)20-14-23(24(34)17-4-3-5-19(12-17)27(28,29)30)33-11-8-18(13-22(20)33)25(35)31-21-15-32-9-6-16(21)7-10-32;/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(H,31,35);1H/t21-;/m0./s1 |
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| InChIKey | DPRHWDZGOBIMMZ-BOXHHOBZSA-N |
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| XLogP | 4.61 |
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| TPSA | 80.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 549.98 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride (CID 127032223) is ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride is CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl.
What is the InChIKey of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride?
The InChIKey is DPRHWDZGOBIMMZ-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H26F3N3O4.ClH/c1-2-37-26(36)20-14-23(24(34)17-4-3-5-19(12-17)27(28,29)30)33-11-8-18(13-22(20)33)25(35)31-21-15-32-9-6-16(21)7-10-32;/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(H,31,35);1H/t21-;/m0./s1.
What are the key properties of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride?
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride has a molecular weight of 549.98 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride is sourced from PubChem (CID 127032223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).