About tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331294) has the molecular formula C23H24F4N4O4
and a molecular weight of 496.46 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate |
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| PubChem CID | 121331294 |
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| Molecular Formula | C23H24F4N4O4 |
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| Molecular Weight | 496.46 g/mol |
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| Exact Mass | 496.17 |
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| IUPAC Name | tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate |
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| SMILES | C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1 |
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| InChI | InChI=1S/C23H24F4N4O4/c1-13-12-30(21(32)35-22(2,3)4)9-10-31(13)20-29-17-18(33-20)14(16-7-5-6-8-28-16)11-15(24)19(17)34-23(25,26)27/h5-8,11,13H,9-10,12H2,1-4H3/t13-/m0/s1 |
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| InChIKey | UIOUCGURJZXINK-ZDUSSCGKSA-N |
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| XLogP | 5.37 |
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| TPSA | 80.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.46 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121331294) is tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1.
What is the InChIKey of tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is UIOUCGURJZXINK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24F4N4O4/c1-13-12-30(21(32)35-22(2,3)4)9-10-31(13)20-29-17-18(33-20)14(16-7-5-6-8-28-16)11-15(24)19(17)34-23(25,26)27/h5-8,11,13H,9-10,12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 496.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).