About N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine (PubChem CID 76601200) has the molecular formula C24H21ClF3N5O
and a molecular weight of 487.91 g/mol. Its IUPAC name is N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine.
Molecular Properties
| Compound Name | N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine |
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| PubChem CID | 76601200 |
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| Molecular Formula | C24H21ClF3N5O |
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| Molecular Weight | 487.91 g/mol |
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| Exact Mass | 487.14 |
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| IUPAC Name | N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine |
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| SMILES | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOc1ccc(C(F)(F)F)c(Cl)n1 |
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| InChI | InChI=1S/C24H21ClF3N5O/c1-14-29-11-12-33(14)13-15-7-9-19-21(16-5-3-4-6-18(16)32(19)2)22(15)31-34-20-10-8-17(23(25)30-20)24(26,27)28/h3-6,8,10-12,15H,7,9,13H2,1-2H3 |
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| InChIKey | KXIHCCZZVOCNHP-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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| TPSA | 57.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 487.91 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine?
The IUPAC name of N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine (CID 76601200) is N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine.
What is the SMILES notation for N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine?
The canonical SMILES for N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine is Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOc1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine?
The InChIKey is KXIHCCZZVOCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O/c1-14-29-11-12-33(14)13-15-7-9-19-21(16-5-3-4-6-18(16)32(19)2)22(15)31-34-20-10-8-17(23(25)30-20)24(26,27)28/h3-6,8,10-12,15H,7,9,13H2,1-2H3.
What are the key properties of N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine?
N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine has a molecular weight of 487.91 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine is sourced from PubChem (CID 76601200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).