About 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 22225268) has the molecular formula C35H32F3N5O2
and a molecular weight of 611.67 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide |
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| PubChem CID | 22225268 |
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| Molecular Formula | C35H32F3N5O2 |
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| Molecular Weight | 611.67 g/mol |
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| Exact Mass | 611.25 |
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| IUPAC Name | 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide |
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| SMILES | Cc1nc(N2CCC(Cc3ccccc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C35H32F3N5O2/c1-23-30-15-16-31(44)43(32(30)41-34(40-23)42-19-17-25(18-20-42)21-24-5-3-2-4-6-24)29-13-9-27(10-14-29)33(45)39-22-26-7-11-28(12-8-26)35(36,37)38/h2-16,25H,17-22H2,1H3,(H,39,45) |
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| InChIKey | PWGKEWKCWXXGTC-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 80.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.67 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 22225268) is 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is Cc1nc(N2CCC(Cc3ccccc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is PWGKEWKCWXXGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O2/c1-23-30-15-16-31(44)43(32(30)41-34(40-23)42-19-17-25(18-20-42)21-24-5-3-2-4-6-24)29-13-9-27(10-14-29)33(45)39-22-26-7-11-28(12-8-26)35(36,37)38/h2-16,25H,17-22H2,1H3,(H,39,45).
What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 611.67 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 22225268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).