About 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 58576027) has the molecular formula C32H35F3N4O5
and a molecular weight of 612.65 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one |
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| PubChem CID | 58576027 |
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| Molecular Formula | C32H35F3N4O5 |
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| Molecular Weight | 612.65 g/mol |
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| Exact Mass | 612.26 |
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| IUPAC Name | 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one |
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| SMILES | O=C(CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C32H35F3N4O5/c33-32(34,35)29-22-28(10-11-30(29)39(41)42)44-27-12-16-38(17-13-27)31(40)14-15-36-18-20-37(21-19-36)25-6-8-26(9-7-25)43-23-24-4-2-1-3-5-24/h1-11,22,27H,12-21,23H2 |
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| InChIKey | VXNSQELDZVXONE-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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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 | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.65 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', '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-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one (CID 58576027) is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is VXNSQELDZVXONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O5/c33-32(34,35)29-22-28(10-11-30(29)39(41)42)44-27-12-16-38(17-13-27)31(40)14-15-36-18-20-37(21-19-36)25-6-8-26(9-7-25)43-23-24-4-2-1-3-5-24/h1-11,22,27H,12-21,23H2.
What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one?
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 612.65 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58576027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).