About 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one
2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 25153423) has the molecular formula C27H33F3N6O2
and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one |
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| PubChem CID | 25153423 |
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| Molecular Formula | C27H33F3N6O2 |
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| Molecular Weight | 530.60 g/mol |
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| Exact Mass | 530.26 |
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| IUPAC Name | 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one |
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| SMILES | CC[C@H]1CN(c2nc3ncccc3c(=O)n2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C27H33F3N6O2/c1-3-20-18-35(26-32-24-23(5-4-12-31-24)25(37)33(26)2)15-16-36(20)21-10-13-34(14-11-21)17-19-6-8-22(9-7-19)38-27(28,29)30/h4-9,12,20-21H,3,10-11,13-18H2,1-2H3/t20-/m0/s1 |
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| InChIKey | SHFOPHNKUAQKQQ-FQEVSTJZSA-N |
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| XLogP | 3.79 |
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| TPSA | 66.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.60 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one (CID 25153423) is 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one is CC[C@H]1CN(c2nc3ncccc3c(=O)n2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is SHFOPHNKUAQKQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-3-20-18-35(26-32-24-23(5-4-12-31-24)25(37)33(26)2)15-16-36(20)21-10-13-34(14-11-21)17-19-6-8-22(9-7-19)38-27(28,29)30/h4-9,12,20-21H,3,10-11,13-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 530.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25153423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).