About tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 15948037) has the molecular formula C28H26Cl2F3N5O2S
and a molecular weight of 624.52 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 15948037 |
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| Molecular Formula | C28H26Cl2F3N5O2S |
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| Molecular Weight | 624.52 g/mol |
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| Exact Mass | 623.11 |
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| IUPAC Name | tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4-c4cc(Cl)ccc4Cl)s3)cn2)CC1 |
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| InChI | InChI=1S/C28H26Cl2F3N5O2S/c1-27(2,3)40-26(39)37-12-10-36(11-13-37)24-9-4-17(15-34-24)21-7-8-22(41-21)25-35-23(28(31,32)33)16-38(25)20-14-18(29)5-6-19(20)30/h4-9,14-16H,10-13H2,1-3H3 |
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| InChIKey | WNQNWRVKKINHDJ-UHFFFAOYSA-N |
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| XLogP | 8.05 |
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| TPSA | 63.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 624.52 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 15948037) is tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4-c4cc(Cl)ccc4Cl)s3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WNQNWRVKKINHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3N5O2S/c1-27(2,3)40-26(39)37-12-10-36(11-13-37)24-9-4-17(15-34-24)21-7-8-22(41-21)25-35-23(28(31,32)33)16-38(25)20-14-18(29)5-6-19(20)30/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 624.52 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[1-(2,5-dichlorophenyl)-4-(trifluoromethyl)imidazol-2-yl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 15948037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).