About 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one
5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one (PubChem CID 46846947) has the molecular formula C32H30ClF3N2O3
and a molecular weight of 583.05 g/mol. Its IUPAC name is 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one.
Molecular Properties
| Compound Name | 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one |
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| PubChem CID | 46846947 |
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| Molecular Formula | C32H30ClF3N2O3 |
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| Molecular Weight | 583.05 g/mol |
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| Exact Mass | 582.19 |
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| IUPAC Name | 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one |
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| SMILES | Cc1[nH]c(CO)c(-c2ccc(-c3ccc(CN4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)cc2)c(=O)c1Cl |
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| InChI | InChI=1S/C32H30ClF3N2O3/c1-20-30(33)31(40)29(28(19-39)37-20)26-8-6-23(7-9-26)22-4-2-21(3-5-22)18-38-16-14-25(15-17-38)24-10-12-27(13-11-24)41-32(34,35)36/h2-13,25,39H,14-19H2,1H3,(H,37,40) |
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| InChIKey | ZLSSGVCIGHLOKG-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 65.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.05 |
| LogP ≤ 5 | 7.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
The IUPAC name of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one (CID 46846947) is 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one is Cc1[nH]c(CO)c(-c2ccc(-c3ccc(CN4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)cc2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
The InChIKey is ZLSSGVCIGHLOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N2O3/c1-20-30(33)31(40)29(28(19-39)37-20)26-8-6-23(7-9-26)22-4-2-21(3-5-22)18-38-16-14-25(15-17-38)24-10-12-27(13-11-24)41-32(34,35)36/h2-13,25,39H,14-19H2,1H3,(H,37,40).
What are the key properties of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one has a molecular weight of 583.05 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 46846947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).