About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 175312712) has the molecular formula C24H24F3N5O
and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide |
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| PubChem CID | 175312712 |
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| Molecular Formula | C24H24F3N5O |
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| Molecular Weight | 455.48 g/mol |
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| Exact Mass | 455.19 |
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| IUPAC Name | N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide |
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| SMILES | N#Cc1ccc(N2CC3(C(=O)N[C@H]4CN5CCC4CC5)CC3(C(F)(F)F)C2)c2cccnc12 |
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| InChI | InChI=1S/C24H24F3N5O/c25-24(26,27)23-12-22(23,21(33)30-18-11-31-8-5-15(18)6-9-31)13-32(14-23)19-4-3-16(10-28)20-17(19)2-1-7-29-20/h1-4,7,15,18H,5-6,8-9,11-14H2,(H,30,33)/t18-,22?,23?/m0/s1 |
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| InChIKey | QQBWMQIQJQFZGG-NWLLBJEDSA-N |
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| XLogP | 3.08 |
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| TPSA | 72.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.48 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 175312712) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is N#Cc1ccc(N2CC3(C(=O)N[C@H]4CN5CCC4CC5)CC3(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is QQBWMQIQJQFZGG-NWLLBJEDSA-N. The full InChI is InChI=1S/C24H24F3N5O/c25-24(26,27)23-12-22(23,21(33)30-18-11-31-8-5-15(18)6-9-31)13-32(14-23)19-4-3-16(10-28)20-17(19)2-1-7-29-20/h1-4,7,15,18H,5-6,8-9,11-14H2,(H,30,33)/t18-,22?,23?/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 175312712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).