About N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide
N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide (PubChem CID 91346867) has the molecular formula C24H35F3N4O2
and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide.
Molecular Properties
| Compound Name | N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide |
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| PubChem CID | 91346867 |
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| Molecular Formula | C24H35F3N4O2 |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.27 |
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| IUPAC Name | N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide |
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| SMILES | CO/C(=C/C(C)NC=O)C(C)=Nc1ncc(C(F)(F)F)c(CC(C)C(C)C2CCCCC2)n1 |
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| InChI | InChI=1S/C24H35F3N4O2/c1-15(17(3)19-9-7-6-8-10-19)11-21-20(24(25,26)27)13-28-23(31-21)30-18(4)22(33-5)12-16(2)29-14-32/h12-17,19H,6-11H2,1-5H3,(H,29,32)/b22-12+,30-18? |
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| InChIKey | KDQYPXQLXMDKOX-CHOPOOBNSA-N |
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| XLogP | 5.65 |
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| TPSA | 76.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.56 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide?
The IUPAC name of N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide (CID 91346867) is N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide.
What is the SMILES notation for N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide?
The canonical SMILES for N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide is CO/C(=C/C(C)NC=O)C(C)=Nc1ncc(C(F)(F)F)c(CC(C)C(C)C2CCCCC2)n1.
What is the InChIKey of N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide?
The InChIKey is KDQYPXQLXMDKOX-CHOPOOBNSA-N. The full InChI is InChI=1S/C24H35F3N4O2/c1-15(17(3)19-9-7-6-8-10-19)11-21-20(24(25,26)27)13-28-23(31-21)30-18(4)22(33-5)12-16(2)29-14-32/h12-17,19H,6-11H2,1-5H3,(H,29,32)/b22-12+,30-18?.
What are the key properties of N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide?
N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide has a molecular weight of 468.56 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[4-(3-cyclohexyl-2-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]imino-4-methoxyhex-3-en-2-yl]formamide is sourced from PubChem (CID 91346867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).