About 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide
1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 46891209) has the molecular formula C26H31F3N4O4S
and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide |
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| PubChem CID | 46891209 |
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| Molecular Formula | C26H31F3N4O4S |
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| Molecular Weight | 552.62 g/mol |
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| Exact Mass | 552.20 |
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| IUPAC Name | 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide |
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| SMILES | O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCN(C2CC2)CC1 |
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| InChI | InChI=1S/C26H31F3N4O4S/c27-26(28,29)19-1-3-20(4-2-19)32-15-17-33(18-16-32)22-7-9-23(10-8-22)38(36,37)25(24(34)30-35)11-13-31(14-12-25)21-5-6-21/h1-4,7-10,21,35H,5-6,11-18H2,(H,30,34) |
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| InChIKey | VGQUGXBRZGFKOH-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 93.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.62 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide (CID 46891209) is 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is VGQUGXBRZGFKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4S/c27-26(28,29)19-1-3-20(4-2-19)32-15-17-33(18-16-32)22-7-9-23(10-8-22)38(36,37)25(24(34)30-35)11-13-31(14-12-25)21-5-6-21/h1-4,7-10,21,35H,5-6,11-18H2,(H,30,34).
What are the key properties of 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide?
1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46891209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).