About propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate (PubChem CID 68851071) has the molecular formula C30H34ClF3N4O3
and a molecular weight of 591.07 g/mol. Its IUPAC name is propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate |
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| PubChem CID | 68851071 |
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| Molecular Formula | C30H34ClF3N4O3 |
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| Molecular Weight | 591.07 g/mol |
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| Exact Mass | 590.23 |
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| IUPAC Name | propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate |
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| SMILES | CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(Cc2ccccc2)N1C(=O)OC(C)C |
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| InChI | InChI=1S/C30H34ClF3N4O3/c1-4-24-14-25(15-26(12-20-8-6-5-7-9-20)38(24)29(40)41-19(2)3)37(28-35-16-27(39)17-36-28)18-21-10-22(30(32,33)34)13-23(31)11-21/h5-11,13,16-17,19,24-26,39H,4,12,14-15,18H2,1-3H3 |
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| InChIKey | TXCWKDWTGZHGQB-UHFFFAOYSA-N |
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| XLogP | 7.26 |
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| TPSA | 78.79 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 591.07 |
| LogP ≤ 5 | 7.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate (CID 68851071) is propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(Cc2ccccc2)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
The InChIKey is TXCWKDWTGZHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N4O3/c1-4-24-14-25(15-26(12-20-8-6-5-7-9-20)38(24)29(40)41-19(2)3)37(28-35-16-27(39)17-36-28)18-21-10-22(30(32,33)34)13-23(31)11-21/h5-11,13,16-17,19,24-26,39H,4,12,14-15,18H2,1-3H3.
What are the key properties of propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate has a molecular weight of 591.07 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 68851071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).