About N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide
N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide (PubChem CID 24961227) has the molecular formula C29H26F4N6O3S
and a molecular weight of 614.63 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide.
Molecular Properties
| Compound Name | N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide |
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| PubChem CID | 24961227 |
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| Molecular Formula | C29H26F4N6O3S |
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| Molecular Weight | 614.63 g/mol |
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| Exact Mass | 614.17 |
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| IUPAC Name | N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide |
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| SMILES | CCC(=O)NS(=O)(=O)c1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(c3ccccn3)CC2)c1 |
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| InChI | InChI=1S/C29H26F4N6O3S/c1-2-24(40)37-43(41,42)22-7-5-6-20(18-22)25-26(19-9-11-21(30)12-10-19)35-28(29(31,32)33)36-27(25)39-16-14-38(15-17-39)23-8-3-4-13-34-23/h3-13,18H,2,14-17H2,1H3,(H,37,40) |
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| InChIKey | XBQXWDPZURTYEV-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 108.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 614.63 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide (CID 24961227) is N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide?
The InChIKey is XBQXWDPZURTYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O3S/c1-2-24(40)37-43(41,42)22-7-5-6-20(18-22)25-26(19-9-11-21(30)12-10-19)35-28(29(31,32)33)36-27(25)39-16-14-38(15-17-39)23-8-3-4-13-34-23/h3-13,18H,2,14-17H2,1H3,(H,37,40).
What are the key properties of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide?
N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide has a molecular weight of 614.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 24961227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).