About [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 5495590) has the molecular formula C28H35BrF3N5O2
and a molecular weight of 610.52 g/mol. Its IUPAC name is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone.
Molecular Properties
| Compound Name | [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone |
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| PubChem CID | 5495590 |
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| Molecular Formula | C28H35BrF3N5O2 |
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| Molecular Weight | 610.52 g/mol |
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| Exact Mass | 609.19 |
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| IUPAC Name | [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone |
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| SMILES | CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(C(F)(F)F)nc3C)CC2)CC1 |
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| InChI | InChI=1S/C28H35BrF3N5O2/c1-5-39-35-24(20-6-8-22(29)9-7-20)21-10-14-37(15-11-21)27(4)12-16-36(17-13-27)25(38)23-18(2)33-26(28(30,31)32)34-19(23)3/h6-9,21H,5,10-17H2,1-4H3/b35-24- |
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| InChIKey | NGPXNGHDMCPSGE-BGDIREAQSA-N |
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| XLogP | 6.02 |
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| TPSA | 70.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.52 |
| LogP ≤ 5 | 6.02 |
| 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 [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 5495590) is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone is CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(C(F)(F)F)nc3C)CC2)CC1.
What is the InChIKey of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is NGPXNGHDMCPSGE-BGDIREAQSA-N. The full InChI is InChI=1S/C28H35BrF3N5O2/c1-5-39-35-24(20-6-8-22(29)9-7-20)21-10-14-37(15-11-21)27(4)12-16-36(17-13-27)25(38)23-18(2)33-26(28(30,31)32)34-19(23)3/h6-9,21H,5,10-17H2,1-4H3/b35-24-.
What are the key properties of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 610.52 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 5495590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).