About (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 25107858) has the molecular formula C27H26F4N2O2
and a molecular weight of 486.51 g/mol. Its IUPAC name is (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one |
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| PubChem CID | 25107858 |
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| Molecular Formula | C27H26F4N2O2 |
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| Molecular Weight | 486.51 g/mol |
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| Exact Mass | 486.19 |
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| IUPAC Name | (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one |
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| SMILES | C[C@@H](N[C@@H]1C[C@H](c2cccc(OCCF)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1 |
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| InChI | InChI=1S/C27H26F4N2O2/c1-18(19-6-3-2-4-7-19)32-24-17-25(20-8-5-9-23(16-20)35-15-14-28)33(26(24)34)22-12-10-21(11-13-22)27(29,30)31/h2-13,16,18,24-25,32H,14-15,17H2,1H3/t18-,24-,25-/m1/s1 |
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| InChIKey | IXKWGEYSEZLERR-ZYKLXPEUSA-N |
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| XLogP | 6.25 |
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| TPSA | 41.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.51 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 25107858) is (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is C[C@@H](N[C@@H]1C[C@H](c2cccc(OCCF)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is IXKWGEYSEZLERR-ZYKLXPEUSA-N. The full InChI is InChI=1S/C27H26F4N2O2/c1-18(19-6-3-2-4-7-19)32-24-17-25(20-8-5-9-23(16-20)35-15-14-28)33(26(24)34)22-12-10-21(11-13-22)27(29,30)31/h2-13,16,18,24-25,32H,14-15,17H2,1H3/t18-,24-,25-/m1/s1.
What are the key properties of (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 486.51 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 25107858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).