About (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
(5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 25105383) has the molecular formula C23H26FN7O2
and a molecular weight of 451.51 g/mol. Its IUPAC name is (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one |
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| PubChem CID | 25105383 |
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| Molecular Formula | C23H26FN7O2 |
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| Molecular Weight | 451.51 g/mol |
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| Exact Mass | 451.21 |
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| IUPAC Name | (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one |
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| SMILES | Nc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 |
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| InChI | InChI=1S/C23H26FN7O2/c24-21-13-19(31-16-20(33-23(31)32)15-30-8-7-26-27-30)5-6-22(21)29-11-9-28(10-12-29)14-17-1-3-18(25)4-2-17/h1-8,13,20H,9-12,14-16,25H2/t20-/m0/s1 |
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| InChIKey | NDNZQISCWWLCBH-FQEVSTJZSA-N |
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| XLogP | 2.35 |
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| TPSA | 92.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 451.51 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 25105383) is (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is Nc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1.
What is the InChIKey of (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is NDNZQISCWWLCBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26FN7O2/c24-21-13-19(31-16-20(33-23(31)32)15-30-8-7-26-27-30)5-6-22(21)29-11-9-28(10-12-29)14-17-1-3-18(25)4-2-17/h1-8,13,20H,9-12,14-16,25H2/t20-/m0/s1.
What are the key properties of (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 451.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 25105383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).