About 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90027491) has the molecular formula C28H31F3N2O3
and a molecular weight of 500.56 g/mol. Its IUPAC name is 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
Molecular Properties
| Compound Name | 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid |
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| PubChem CID | 90027491 |
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| Molecular Formula | C28H31F3N2O3 |
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| Molecular Weight | 500.56 g/mol |
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| Exact Mass | 500.23 |
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| IUPAC Name | 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid |
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| SMILES | CC(c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C#N)c2c1)N1C2CCC1CC(C(=O)O)C2 |
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| InChI | InChI=1S/C28H31F3N2O3/c1-16(33-21-7-8-22(33)13-19(12-21)27(34)35)18-3-2-17-4-11-26(25(15-32)24(17)14-18)36-23-9-5-20(6-10-23)28(29,30)31/h2-4,11,14,16,19-23H,5-10,12-13H2,1H3,(H,34,35) |
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| InChIKey | GPBKSEYFCHJEMH-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 73.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.56 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90027491) is 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C#N)c2c1)N1C2CCC1CC(C(=O)O)C2.
What is the InChIKey of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is GPBKSEYFCHJEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-16(33-21-7-8-22(33)13-19(12-21)27(34)35)18-3-2-17-4-11-26(25(15-32)24(17)14-18)36-23-9-5-20(6-10-23)28(29,30)31/h2-4,11,14,16,19-23H,5-10,12-13H2,1H3,(H,34,35).
What are the key properties of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90027491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).