About tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 88577066) has the molecular formula C22H24ClF5N4O3
and a molecular weight of 522.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate |
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| PubChem CID | 88577066 |
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| Molecular Formula | C22H24ClF5N4O3 |
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| Molecular Weight | 522.90 g/mol |
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| Exact Mass | 522.15 |
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| IUPAC Name | tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(OC(F)F)c2)CC1 |
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| InChI | InChI=1S/C22H24ClF5N4O3/c1-21(2,3)35-20(33)32-8-6-12(7-9-32)13-4-5-15(16(10-13)34-18(24)25)30-19-29-11-14(17(23)31-19)22(26,27)28/h4-5,10-12,18H,6-9H2,1-3H3,(H,29,30,31) |
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| InChIKey | KEZOZTGWYWDTTA-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 76.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.90 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate (CID 88577066) is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(OC(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is KEZOZTGWYWDTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF5N4O3/c1-21(2,3)35-20(33)32-8-6-12(7-9-32)13-4-5-15(16(10-13)34-18(24)25)30-19-29-11-14(17(23)31-19)22(26,27)28/h4-5,10-12,18H,6-9H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 522.90 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 88577066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).