About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide (PubChem CID 70644771) has the molecular formula C27H34F3N5O4
and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide.
Molecular Properties
| Compound Name | 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide |
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| PubChem CID | 70644771 |
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| Molecular Formula | C27H34F3N5O4 |
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| Molecular Weight | 549.59 g/mol |
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| Exact Mass | 549.26 |
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| IUPAC Name | 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide |
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| SMILES | COc1ccc(N2CCN(CCCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1 |
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| InChI | InChI=1S/C27H34F3N5O4/c1-39-23-7-4-21(5-8-23)34-17-15-32(16-18-34)12-2-3-26(36)31-20-10-13-33(14-11-20)22-6-9-25(35(37)38)24(19-22)27(28,29)30/h4-9,19-20H,2-3,10-18H2,1H3,(H,31,36) |
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| InChIKey | DURZBTQVAVLSKU-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 91.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 549.59 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| 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 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide (CID 70644771) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide is COc1ccc(N2CCN(CCCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?
The InChIKey is DURZBTQVAVLSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-39-23-7-4-21(5-8-23)34-17-15-32(16-18-34)12-2-3-26(36)31-20-10-13-33(14-11-20)22-6-9-25(35(37)38)24(19-22)27(28,29)30/h4-9,19-20H,2-3,10-18H2,1H3,(H,31,36).
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide has a molecular weight of 549.59 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 70644771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).