About tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate
tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 122181783) has the molecular formula C32H34F3N3O5
and a molecular weight of 597.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate |
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| PubChem CID | 122181783 |
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| Molecular Formula | C32H34F3N3O5 |
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| Molecular Weight | 597.63 g/mol |
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| Exact Mass | 597.25 |
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| IUPAC Name | tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3nc4ccc(Oc5cccc(C(F)(F)F)c5)cc4o3)cc2)CC1 |
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| InChI | InChI=1S/C32H34F3N3O5/c1-31(2,3)43-30(39)38-17-15-37(16-18-38)14-5-19-40-24-10-8-22(9-11-24)29-36-27-13-12-26(21-28(27)42-29)41-25-7-4-6-23(20-25)32(33,34)35/h4,6-13,20-21H,5,14-19H2,1-3H3 |
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| InChIKey | JTUHUBKSBIDGFR-UHFFFAOYSA-N |
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| XLogP | 7.63 |
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| TPSA | 77.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.63 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate (CID 122181783) is tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3nc4ccc(Oc5cccc(C(F)(F)F)c5)cc4o3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is JTUHUBKSBIDGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-31(2,3)43-30(39)38-17-15-37(16-18-38)14-5-19-40-24-10-8-22(9-11-24)29-36-27-13-12-26(21-28(27)42-29)41-25-7-4-6-23(20-25)32(33,34)35/h4,6-13,20-21H,5,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 597.63 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 122181783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).