About but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 59208566) has the molecular formula C27H26F3N3O4S
and a molecular weight of 545.58 g/mol. Its IUPAC name is but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate |
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| PubChem CID | 59208566 |
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| Molecular Formula | C27H26F3N3O4S |
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| Molecular Weight | 545.58 g/mol |
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| Exact Mass | 545.16 |
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| IUPAC Name | but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate |
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| SMILES | C=CCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1 |
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| InChI | InChI=1S/C27H26F3N3O4S/c1-2-3-16-36-26(35)33-14-12-19(13-15-33)25-32-23(17-38-25)24(34)31-22-7-5-4-6-21(22)18-8-10-20(11-9-18)37-27(28,29)30/h2,4-11,17,19H,1,3,12-16H2,(H,31,34) |
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| InChIKey | YAPCIPCWWVEZNW-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 80.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.58 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 59208566) is but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C=CCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YAPCIPCWWVEZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-2-3-16-36-26(35)33-14-12-19(13-15-33)25-32-23(17-38-25)24(34)31-22-7-5-4-6-21(22)18-8-10-20(11-9-18)37-27(28,29)30/h2,4-11,17,19H,1,3,12-16H2,(H,31,34).
What are the key properties of but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59208566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).