About tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 122700035) has the molecular formula C27H30ClF5N2O3
and a molecular weight of 560.99 g/mol. Its IUPAC name is tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate.
Molecular Properties
| Compound Name | tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate |
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| PubChem CID | 122700035 |
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| Molecular Formula | C27H30ClF5N2O3 |
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| Molecular Weight | 560.99 g/mol |
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| Exact Mass | 560.19 |
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| IUPAC Name | tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate |
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| SMILES | CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1F |
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| InChI | InChI=1S/C27H30ClF5N2O3/c1-25(2,3)38-24(36)19-11-18(16-4-5-16)23(12-21(19)29)37-15-26(30)6-8-35(9-7-26)14-22-20(28)10-17(13-34-22)27(31,32)33/h10-13,16H,4-9,14-15H2,1-3H3 |
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| InChIKey | HYRWDPMXUUIXBW-UHFFFAOYSA-N |
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| XLogP | 7.11 |
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| TPSA | 51.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.99 |
| LogP ≤ 5 | 7.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate (CID 122700035) is tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is HYRWDPMXUUIXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF5N2O3/c1-25(2,3)38-24(36)19-11-18(16-4-5-16)23(12-21(19)29)37-15-26(30)6-8-35(9-7-26)14-22-20(28)10-17(13-34-22)27(31,32)33/h10-13,16H,4-9,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 560.99 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 122700035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).