About N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640338) has the molecular formula C24H29F3N8O3
and a molecular weight of 534.54 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide |
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| PubChem CID | 118640338 |
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| Molecular Formula | C24H29F3N8O3 |
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| Molecular Weight | 534.54 g/mol |
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| Exact Mass | 534.23 |
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| IUPAC Name | N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide |
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| SMILES | O=C(NCc1cccc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCCO3)nn2)nn1 |
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| InChI | InChI=1S/C24H29F3N8O3/c25-24(26,27)18-7-5-6-17(12-18)13-28-22(36)20-15-34(32-30-20)9-2-3-10-35-16-21(31-33-35)23(37)29-14-19-8-1-4-11-38-19/h5-7,12,15-16,19H,1-4,8-11,13-14H2,(H,28,36)(H,29,37) |
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| InChIKey | RNGREDXEJYTUQT-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 128.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.54 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640338) is N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCCO3)nn2)nn1.
What is the InChIKey of N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is RNGREDXEJYTUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O3/c25-24(26,27)18-7-5-6-17(12-18)13-28-22(36)20-15-34(32-30-20)9-2-3-10-35-16-21(31-33-35)23(37)29-14-19-8-1-4-11-38-19/h5-7,12,15-16,19H,1-4,8-11,13-14H2,(H,28,36)(H,29,37).
What are the key properties of N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).