About tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 177260558) has the molecular formula C26H29F4NO5
and a molecular weight of 511.51 g/mol. Its IUPAC name is tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate |
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| PubChem CID | 177260558 |
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| Molecular Formula | C26H29F4NO5 |
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| Molecular Weight | 511.51 g/mol |
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| Exact Mass | 511.20 |
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| IUPAC Name | tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate |
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| SMILES | CC(C)(C)OC(=O)N(CCO)Cc1cc(C#CCCO)ccc1OCc1ccc(F)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C26H29F4NO5/c1-25(2,3)36-24(34)31(11-13-33)16-20-14-18(6-4-5-12-32)8-10-23(20)35-17-19-7-9-22(27)21(15-19)26(28,29)30/h7-10,14-15,32-33H,5,11-13,16-17H2,1-3H3 |
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| InChIKey | CMDWUYBATXKEOD-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 79.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.51 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 177260558) is tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)Cc1cc(C#CCCO)ccc1OCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is CMDWUYBATXKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4NO5/c1-25(2,3)36-24(34)31(11-13-33)16-20-14-18(6-4-5-12-32)8-10-23(20)35-17-19-7-9-22(27)21(15-19)26(28,29)30/h7-10,14-15,32-33H,5,11-13,16-17H2,1-3H3.
What are the key properties of tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 511.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 177260558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).