About 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol
1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol (PubChem CID 86298923) has the molecular formula C24H25F4N3O3S
and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol.
Molecular Properties
| Compound Name | 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol |
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| PubChem CID | 86298923 |
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| Molecular Formula | C24H25F4N3O3S |
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| Molecular Weight | 511.54 g/mol |
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| Exact Mass | 511.16 |
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| IUPAC Name | 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol |
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| SMILES | O=[N+]([O-])c1ccc(N2CCC(CNCCC(O)c3csc4ccc(F)cc34)CC2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C24H25F4N3O3S/c25-16-1-4-23-18(11-16)19(14-35-23)22(32)5-8-29-13-15-6-9-30(10-7-15)21-3-2-17(31(33)34)12-20(21)24(26,27)28/h1-4,11-12,14-15,22,29,32H,5-10,13H2 |
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| InChIKey | RBYGONUDQWNFFV-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 78.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.54 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol (CID 86298923) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol is O=[N+]([O-])c1ccc(N2CCC(CNCCC(O)c3csc4ccc(F)cc34)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol?
The InChIKey is RBYGONUDQWNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O3S/c25-16-1-4-23-18(11-16)19(14-35-23)22(32)5-8-29-13-15-6-9-30(10-7-15)21-3-2-17(31(33)34)12-20(21)24(26,27)28/h1-4,11-12,14-15,22,29,32H,5-10,13H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol?
1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol has a molecular weight of 511.54 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]propan-1-ol is sourced from PubChem (CID 86298923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).