About (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide (PubChem CID 91564151) has the molecular formula C28H46FN3O2
and a molecular weight of 475.69 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide.
Molecular Properties
| Compound Name | (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide |
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| PubChem CID | 91564151 |
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| Molecular Formula | C28H46FN3O2 |
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| Molecular Weight | 475.69 g/mol |
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| Exact Mass | 475.36 |
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| IUPAC Name | (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide |
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| SMILES | CNC[C@@H](CC1CCCCC1)NC(=O)N1CCC[C@H]([C@@](F)(CCCCOC)c2ccccc2)C1 |
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| InChI | InChI=1S/C28H46FN3O2/c1-30-21-26(20-23-12-5-3-6-13-23)31-27(33)32-18-11-16-25(22-32)28(29,17-9-10-19-34-2)24-14-7-4-8-15-24/h4,7-8,14-15,23,25-26,30H,3,5-6,9-13,16-22H2,1-2H3,(H,31,33)/t25-,26+,28+/m0/s1 |
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| InChIKey | DCJSVAFIXVFAOT-ZRRKCSAHSA-N |
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| XLogP | 5.65 |
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| TPSA | 53.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.69 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide (CID 91564151) is (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide is CNC[C@@H](CC1CCCCC1)NC(=O)N1CCC[C@H]([C@@](F)(CCCCOC)c2ccccc2)C1.
What is the InChIKey of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
The InChIKey is DCJSVAFIXVFAOT-ZRRKCSAHSA-N. The full InChI is InChI=1S/C28H46FN3O2/c1-30-21-26(20-23-12-5-3-6-13-23)31-27(33)32-18-11-16-25(22-32)28(29,17-9-10-19-34-2)24-14-7-4-8-15-24/h4,7-8,14-15,23,25-26,30H,3,5-6,9-13,16-22H2,1-2H3,(H,31,33)/t25-,26+,28+/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide has a molecular weight of 475.69 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide is sourced from PubChem (CID 91564151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).