About N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine
N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine (PubChem CID 142165683) has the molecular formula C31H50FN3O2
and a molecular weight of 515.76 g/mol. Its IUPAC name is N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine.
Molecular Properties
| Compound Name | N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine |
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| PubChem CID | 142165683 |
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| Molecular Formula | C31H50FN3O2 |
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| Molecular Weight | 515.76 g/mol |
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| Exact Mass | 515.39 |
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| IUPAC Name | N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine |
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| SMILES | CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C=O)CC1.CC(C)N1CCC[C@H](c2ccc(F)cc2)C1 |
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| InChI | InChI=1S/C17H30N2O2.C14H20FN/c1-16(2,3)18-15(21)17(14-7-5-4-6-8-14)9-11-19(13-20)12-10-17;1-11(2)16-9-3-4-13(10-16)12-5-7-14(15)8-6-12/h13-14H,4-12H2,1-3H3,(H,18,21);5-8,11,13H,3-4,9-10H2,1-2H3/t;13-/m.0/s1 |
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| InChIKey | CBAIIYNAOPZMCB-RSJBZBQMSA-N |
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| XLogP | 6.13 |
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| TPSA | 52.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.76 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine?
The IUPAC name of N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine (CID 142165683) is N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine.
What is the SMILES notation for N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine?
The canonical SMILES for N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C=O)CC1.CC(C)N1CCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine?
The InChIKey is CBAIIYNAOPZMCB-RSJBZBQMSA-N. The full InChI is InChI=1S/C17H30N2O2.C14H20FN/c1-16(2,3)18-15(21)17(14-7-5-4-6-8-14)9-11-19(13-20)12-10-17;1-11(2)16-9-3-4-13(10-16)12-5-7-14(15)8-6-12/h13-14H,4-12H2,1-3H3,(H,18,21);5-8,11,13H,3-4,9-10H2,1-2H3/t;13-/m.0/s1.
What are the key properties of N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine?
N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine has a molecular weight of 515.76 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(4-fluorophenyl)-1-propan-2-ylpiperidine is sourced from PubChem (CID 142165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).