About 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622521) has the molecular formula C28H26F4N6O4
and a molecular weight of 586.55 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| PubChem CID | 118622521 |
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| Molecular Formula | C28H26F4N6O4 |
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| Molecular Weight | 586.55 g/mol |
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| Exact Mass | 586.20 |
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| IUPAC Name | 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| SMILES | O=C(Cc1ccccc1)Nc1ccn(CC(F)CCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1 |
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| InChI | InChI=1S/C28H26F4N6O4/c29-21(17-37-11-10-22(15-26(37)40)34-25(39)14-19-5-2-1-3-6-19)9-12-38-18-24(35-36-38)27(41)33-16-20-7-4-8-23(13-20)42-28(30,31)32/h1-8,10-11,13,15,18,21H,9,12,14,16-17H2,(H,33,41)(H,34,39) |
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| InChIKey | OXNHPVJQBJQVDS-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 120.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.55 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622521) is 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccc1)Nc1ccn(CC(F)CCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1.
What is the InChIKey of 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is OXNHPVJQBJQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O4/c29-21(17-37-11-10-22(15-26(37)40)34-25(39)14-19-5-2-1-3-6-19)9-12-38-18-24(35-36-38)27(41)33-16-20-7-4-8-23(13-20)42-28(30,31)32/h1-8,10-11,13,15,18,21H,9,12,14,16-17H2,(H,33,41)(H,34,39).
What are the key properties of 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 586.55 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).