About 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23145925) has the molecular formula C30H31ClF4N8O
and a molecular weight of 631.08 g/mol. Its IUPAC name is 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
Molecular Properties
| Compound Name | 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride |
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| PubChem CID | 23145925 |
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| Molecular Formula | C30H31ClF4N8O |
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| Molecular Weight | 631.08 g/mol |
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| Exact Mass | 630.22 |
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| IUPAC Name | 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride |
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| SMILES | Cc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl |
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| InChI | InChI=1S/C30H30F4N8O.ClH/c1-20-2-5-24(15-27(20)40-29-37-8-6-26(39-29)23-16-35-19-36-17-23)38-28(43)21-3-4-22(25(14-21)30(32,33)34)18-42-12-10-41(9-7-31)11-13-42;/h2-6,8,14-17,19H,7,9-13,18H2,1H3,(H,38,43)(H,37,39,40);1H |
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| InChIKey | APGAEUYWFDMBKH-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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| TPSA | 99.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.08 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 23145925) is 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl.
What is the InChIKey of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is APGAEUYWFDMBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N8O.ClH/c1-20-2-5-24(15-27(20)40-29-37-8-6-26(39-29)23-16-35-19-36-17-23)38-28(43)21-3-4-22(25(14-21)30(32,33)34)18-42-12-10-41(9-7-31)11-13-42;/h2-6,8,14-17,19H,7,9-13,18H2,1H3,(H,38,43)(H,37,39,40);1H.
What are the key properties of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 631.08 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23145925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).