About butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine
butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine (PubChem CID 174720549) has the molecular formula C24H39F3N4O6
and a molecular weight of 536.59 g/mol. Its IUPAC name is butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine.
Molecular Properties
| Compound Name | butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine |
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| PubChem CID | 174720549 |
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| Molecular Formula | C24H39F3N4O6 |
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| Molecular Weight | 536.59 g/mol |
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| Exact Mass | 536.28 |
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| IUPAC Name | butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine |
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| SMILES | CC(C)(C)OC=O.FC(F)(F)c1cn(CCN2CCCC2)c(C2CCNCC2)n1.O=C(O)CCC(=O)O |
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| InChI | InChI=1S/C15H23F3N4.C5H10O2.C4H6O4/c16-15(17,18)13-11-22(10-9-21-7-1-2-8-21)14(20-13)12-3-5-19-6-4-12;1-5(2,3)7-4-6;5-3(6)1-2-4(7)8/h11-12,19H,1-10H2;4H,1-3H3;1-2H2,(H,5,6)(H,7,8) |
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| InChIKey | HNODVZJPDAPWRC-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 133.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.59 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The IUPAC name of butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine (CID 174720549) is butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine.
What is the SMILES notation for butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The canonical SMILES for butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine is CC(C)(C)OC=O.FC(F)(F)c1cn(CCN2CCCC2)c(C2CCNCC2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The InChIKey is HNODVZJPDAPWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4.C5H10O2.C4H6O4/c16-15(17,18)13-11-22(10-9-21-7-1-2-8-21)14(20-13)12-3-5-19-6-4-12;1-5(2,3)7-4-6;5-3(6)1-2-4(7)8/h11-12,19H,1-10H2;4H,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine has a molecular weight of 536.59 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine is sourced from PubChem (CID 174720549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).