About tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate
tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate (PubChem CID 86763325) has the molecular formula C27H23BrF6N2O2S
and a molecular weight of 633.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate |
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| PubChem CID | 86763325 |
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| Molecular Formula | C27H23BrF6N2O2S |
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| Molecular Weight | 633.45 g/mol |
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| Exact Mass | 632.06 |
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| IUPAC Name | tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCc1ccc(C2=NSC(c3ccc(Br)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12 |
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| InChI | InChI=1S/C27H23BrF6N2O2S/c1-24(2,3)38-23(37)35-14-15-8-10-19(18-7-5-4-6-17(15)18)22-13-25(39-36-22,27(32,33)34)16-9-11-21(28)20(12-16)26(29,30)31/h4-12H,13-14H2,1-3H3,(H,35,37) |
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| InChIKey | CTLOTZPWVZSMCX-UHFFFAOYSA-N |
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| XLogP | 8.94 |
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| TPSA | 50.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.45 |
| LogP ≤ 5 | 8.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate (CID 86763325) is tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C2=NSC(c3ccc(Br)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
The InChIKey is CTLOTZPWVZSMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF6N2O2S/c1-24(2,3)38-23(37)35-14-15-8-10-19(18-7-5-4-6-17(15)18)22-13-25(39-36-22,27(32,33)34)16-9-11-21(28)20(12-16)26(29,30)31/h4-12H,13-14H2,1-3H3,(H,35,37).
What are the key properties of tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate has a molecular weight of 633.45 g/mol, XLogP of 8.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[4-bromo-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 86763325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).