About [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
[2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (PubChem CID 25264187) has the molecular formula C29H26F3N3O5
and a molecular weight of 553.54 g/mol. Its IUPAC name is [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate |
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| PubChem CID | 25264187 |
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| Molecular Formula | C29H26F3N3O5 |
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| Molecular Weight | 553.54 g/mol |
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| Exact Mass | 553.18 |
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| IUPAC Name | [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate |
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| SMILES | O=C(CCN1CCN(C(=O)OCc2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=O)oc2c1 |
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| InChI | InChI=1S/C29H26F3N3O5/c30-29(31,32)22-8-5-19(6-9-22)23-4-2-1-3-21(23)18-39-28(38)35-15-13-34(14-16-35)12-11-25(36)20-7-10-24-26(17-20)40-27(37)33-24/h1-10,17H,11-16,18H2,(H,33,37) |
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| InChIKey | AZWYBCBMAQTUJH-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 95.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.54 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (CID 25264187) is [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is O=C(CCN1CCN(C(=O)OCc2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The InChIKey is AZWYBCBMAQTUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5/c30-29(31,32)22-8-5-19(6-9-22)23-4-2-1-3-21(23)18-39-28(38)35-15-13-34(14-16-35)12-11-25(36)20-7-10-24-26(17-20)40-27(37)33-24/h1-10,17H,11-16,18H2,(H,33,37).
What are the key properties of [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
[2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate has a molecular weight of 553.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethyl)phenyl]phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 25264187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).