About tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71209188) has the molecular formula C30H35F3N6O3
and a molecular weight of 584.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate |
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| PubChem CID | 71209188 |
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| Molecular Formula | C30H35F3N6O3 |
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| Molecular Weight | 584.64 g/mol |
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| Exact Mass | 584.27 |
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| IUPAC Name | tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)CC1 |
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| InChI | InChI=1S/C30H35F3N6O3/c1-29(2,3)42-28(41)39-15-12-20(13-16-39)19-6-8-22(9-7-19)37-27-36-18-23(30(31,32)33)25(38-27)11-10-24-21(17-26(34)40)5-4-14-35-24/h4-9,14,18,20H,10-13,15-17H2,1-3H3,(H2,34,40)(H,36,37,38) |
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| InChIKey | STFLJBFOWMYETR-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 123.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.64 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71209188) is tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is STFLJBFOWMYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-29(2,3)42-28(41)39-15-12-20(13-16-39)19-6-8-22(9-7-19)37-27-36-18-23(30(31,32)33)25(38-27)11-10-24-21(17-26(34)40)5-4-14-35-24/h4-9,14,18,20H,10-13,15-17H2,1-3H3,(H2,34,40)(H,36,37,38).
What are the key properties of tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 584.64 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[3-(2-amino-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71209188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).