About [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 67620790) has the molecular formula C23H27F3N2O2
and a molecular weight of 420.48 g/mol. Its IUPAC name is [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone.
Molecular Properties
| Compound Name | [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone |
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| PubChem CID | 67620790 |
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| Molecular Formula | C23H27F3N2O2 |
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| Molecular Weight | 420.48 g/mol |
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| Exact Mass | 420.20 |
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| IUPAC Name | [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone |
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| SMILES | O=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC1c1cccc(C(F)(F)F)c1)N1CCCC1 |
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| InChI | InChI=1S/C23H27F3N2O2/c24-23(25,26)16-5-3-4-15(12-16)18-13-19(18)21(29)28-17-8-6-14(7-9-17)20(28)22(30)27-10-1-2-11-27/h3-5,12,14,17-20H,1-2,6-11,13H2/t14?,17?,18?,19?,20-/m0/s1 |
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| InChIKey | NYESJNSEALKTLB-QDWJEAGASA-N |
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| XLogP | 4.20 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 30 |
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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 | 420.48 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 67620790) is [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC1c1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is NYESJNSEALKTLB-QDWJEAGASA-N. The full InChI is InChI=1S/C23H27F3N2O2/c24-23(25,26)16-5-3-4-15(12-16)18-13-19(18)21(29)28-17-8-6-14(7-9-17)20(28)22(30)27-10-1-2-11-27/h3-5,12,14,17-20H,1-2,6-11,13H2/t14?,17?,18?,19?,20-/m0/s1.
What are the key properties of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 420.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 67620790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).