About (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one
(2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one (PubChem CID 142647619) has the molecular formula C34H33F3N2OS
and a molecular weight of 574.71 g/mol. Its IUPAC name is (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one.
Molecular Properties
| Compound Name | (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one |
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| PubChem CID | 142647619 |
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| Molecular Formula | C34H33F3N2OS |
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| Molecular Weight | 574.71 g/mol |
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| Exact Mass | 574.23 |
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| IUPAC Name | (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one |
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| SMILES | O=C(/C(=C\N1CCCC1)CC(c1ccc(F)cc1)N1CCC(c2csc3cc(F)ccc23)CC1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C34H33F3N2OS/c35-27-7-3-24(4-8-27)32(19-26(21-38-15-1-2-16-38)34(40)25-5-9-28(36)10-6-25)39-17-13-23(14-18-39)31-22-41-33-20-29(37)11-12-30(31)33/h3-12,20-23,32H,1-2,13-19H2/b26-21- |
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| InChIKey | OIJAOVZALQTRCS-QLYXXIJNSA-N |
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| XLogP | 8.49 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 574.71 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one?
The IUPAC name of (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one (CID 142647619) is (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one.
What is the SMILES notation for (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one?
The canonical SMILES for (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one is O=C(/C(=C\N1CCCC1)CC(c1ccc(F)cc1)N1CCC(c2csc3cc(F)ccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one?
The InChIKey is OIJAOVZALQTRCS-QLYXXIJNSA-N. The full InChI is InChI=1S/C34H33F3N2OS/c35-27-7-3-24(4-8-27)32(19-26(21-38-15-1-2-16-38)34(40)25-5-9-28(36)10-6-25)39-17-13-23(14-18-39)31-22-41-33-20-29(37)11-12-30(31)33/h3-12,20-23,32H,1-2,13-19H2/b26-21-.
What are the key properties of (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one?
(2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one has a molecular weight of 574.71 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-1,4-bis(4-fluorophenyl)-2-(pyrrolidin-1-ylmethylidene)butan-1-one is sourced from PubChem (CID 142647619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).