About 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 58576268) has the molecular formula C26H30ClF3N4O5
and a molecular weight of 571.00 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one |
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| PubChem CID | 58576268 |
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| Molecular Formula | C26H30ClF3N4O5 |
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| Molecular Weight | 571.00 g/mol |
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| Exact Mass | 570.19 |
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| IUPAC Name | 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one |
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| SMILES | COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C26H30ClF3N4O5/c1-38-24-17-20(3-5-23(24)34(36)37)39-19-6-10-33(11-7-19)25(35)8-9-31-12-14-32(15-13-31)18-2-4-22(27)21(16-18)26(28,29)30/h2-5,16-17,19H,6-15H2,1H3 |
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| InChIKey | YAZQCWUDJPWYBE-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 88.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.00 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (CID 58576268) is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is YAZQCWUDJPWYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O5/c1-38-24-17-20(3-5-23(24)34(36)37)39-19-6-10-33(11-7-19)25(35)8-9-31-12-14-32(15-13-31)18-2-4-22(27)21(16-18)26(28,29)30/h2-5,16-17,19H,6-15H2,1H3.
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 571.00 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).