About 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile
2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile (PubChem CID 67143030) has the molecular formula C33H31F5N6O2
and a molecular weight of 638.64 g/mol. Its IUPAC name is 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile.
Molecular Properties
| Compound Name | 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile |
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| PubChem CID | 67143030 |
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| Molecular Formula | C33H31F5N6O2 |
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| Molecular Weight | 638.64 g/mol |
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| Exact Mass | 638.24 |
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| IUPAC Name | 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile |
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| SMILES | Cc1c(N2CCN(Cc3cccc(F)c3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |
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| InChI | InChI=1S/C33H31F5N6O2/c1-21-30(42-15-13-41(14-16-42)18-23-9-5-11-27(34)24(23)17-39)31(45)44(20-29(40)22-7-3-2-4-8-22)32(46)43(21)19-25-26(33(36,37)38)10-6-12-28(25)35/h2-12,29H,13-16,18-20,40H2,1H3/t29-/m0/s1 |
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| InChIKey | RXOSKSVOTWMMON-LJAQVGFWSA-N |
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| XLogP | 4.56 |
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| TPSA | 100.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 638.64 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile (CID 67143030) is 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile is Cc1c(N2CCN(Cc3cccc(F)c3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile?
The InChIKey is RXOSKSVOTWMMON-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31F5N6O2/c1-21-30(42-15-13-41(14-16-42)18-23-9-5-11-27(34)24(23)17-39)31(45)44(20-29(40)22-7-3-2-4-8-22)32(46)43(21)19-25-26(33(36,37)38)10-6-12-28(25)35/h2-12,29H,13-16,18-20,40H2,1H3/t29-/m0/s1.
What are the key properties of 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile?
2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile has a molecular weight of 638.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-6-fluorobenzonitrile is sourced from PubChem (CID 67143030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).