About 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride
5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride (PubChem CID 87451494) has the molecular formula C27H32Cl2F2N4O2
and a molecular weight of 553.48 g/mol. Its IUPAC name is 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride.
Molecular Properties
| Compound Name | 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride |
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| PubChem CID | 87451494 |
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| Molecular Formula | C27H32Cl2F2N4O2 |
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| Molecular Weight | 553.48 g/mol |
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| Exact Mass | 552.19 |
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| IUPAC Name | 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride |
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| SMILES | CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(=O)n(CC)c3)CC2)cn1.Cl.Cl |
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| InChI | InChI=1S/C27H30F2N4O2.2ClH/c1-3-33-18-22(7-10-26(33)34)20-11-13-32(14-12-20)17-19-5-9-25(30-16-19)27(31-35-4-2)21-6-8-23(28)24(29)15-21;;/h5-10,15-16,18,20H,3-4,11-14,17H2,1-2H3;2*1H/b31-27+;; |
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| InChIKey | POHIZJCKNFOFIO-OISMXEOCSA-N |
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| XLogP | 5.55 |
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| TPSA | 59.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 553.48 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?
The IUPAC name of 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride (CID 87451494) is 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride.
What is the SMILES notation for 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?
The canonical SMILES for 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(=O)n(CC)c3)CC2)cn1.Cl.Cl.
What is the InChIKey of 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?
The InChIKey is POHIZJCKNFOFIO-OISMXEOCSA-N. The full InChI is InChI=1S/C27H30F2N4O2.2ClH/c1-3-33-18-22(7-10-26(33)34)20-11-13-32(14-12-20)17-19-5-9-25(30-16-19)27(31-35-4-2)21-6-8-23(28)24(29)15-21;;/h5-10,15-16,18,20H,3-4,11-14,17H2,1-2H3;2*1H/b31-27+;;.
What are the key properties of 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride?
5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride has a molecular weight of 553.48 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride is sourced from PubChem (CID 87451494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).