About [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385878) has the molecular formula C22H18ClF4N5O
and a molecular weight of 479.87 g/mol. Its IUPAC name is [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
Molecular Properties
| Compound Name | [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone |
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| PubChem CID | 163385878 |
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| Molecular Formula | C22H18ClF4N5O |
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| Molecular Weight | 479.87 g/mol |
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| Exact Mass | 479.11 |
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| IUPAC Name | [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone |
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| SMILES | O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2cc(C(F)(F)F)c(Cl)cn2)CC1 |
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| InChI | InChI=1S/C22H18ClF4N5O/c23-17-12-30-14(10-16(17)22(25,26)27)11-21(24)4-8-32(9-5-21)20(33)15-2-1-6-29-19(15)18-3-7-28-13-31-18/h1-3,6-7,10,12-13H,4-5,8-9,11H2 |
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| InChIKey | UXDGYOGUUXAYEC-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 71.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 479.87 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385878) is [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2cc(C(F)(F)F)c(Cl)cn2)CC1.
What is the InChIKey of [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is UXDGYOGUUXAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O/c23-17-12-30-14(10-16(17)22(25,26)27)11-21(24)4-8-32(9-5-21)20(33)15-2-1-6-29-19(15)18-3-7-28-13-31-18/h1-3,6-7,10,12-13H,4-5,8-9,11H2.
What are the key properties of [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 479.87 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).