About 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone
1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 67976286) has the molecular formula C34H35FN4O2
and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone |
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| PubChem CID | 67976286 |
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| Molecular Formula | C34H35FN4O2 |
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| Molecular Weight | 550.68 g/mol |
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| Exact Mass | 550.27 |
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| IUPAC Name | 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone |
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| SMILES | CC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1 |
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| InChI | InChI=1S/C34H35FN4O2/c1-24(40)26-9-7-25(8-10-26)22-37-18-15-28(16-19-37)33-32(21-36-39(33)31-13-11-30(35)12-14-31)34(41)38-20-17-29(23-38)27-5-3-2-4-6-27/h2-14,21,28-29H,15-20,22-23H2,1H3/t29-/m0/s1 |
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| InChIKey | AMYJIHPISWQXLZ-LJAQVGFWSA-N |
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| XLogP | 6.22 |
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| TPSA | 58.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.68 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone (CID 67976286) is 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is AMYJIHPISWQXLZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35FN4O2/c1-24(40)26-9-7-25(8-10-26)22-37-18-15-28(16-19-37)33-32(21-36-39(33)31-13-11-30(35)12-14-31)34(41)38-20-17-29(23-38)27-5-3-2-4-6-27/h2-14,21,28-29H,15-20,22-23H2,1H3/t29-/m0/s1.
What are the key properties of 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 550.68 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 67976286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).