About 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide
2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 58434716) has the molecular formula C28H21Cl2F3N4O3
and a molecular weight of 589.40 g/mol. Its IUPAC name is 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide.
Molecular Properties
| Compound Name | 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide |
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| PubChem CID | 58434716 |
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| Molecular Formula | C28H21Cl2F3N4O3 |
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| Molecular Weight | 589.40 g/mol |
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| Exact Mass | 588.09 |
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| IUPAC Name | 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide |
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| SMILES | O=C(Cc1ccc(Oc2cc(Nc3cccc(NC(=O)CCl)c3)ncn2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H21Cl2F3N4O3/c29-15-26(39)37-20-3-1-2-19(13-20)36-25-14-27(35-16-34-25)40-22-7-4-17(5-8-22)10-21(38)11-18-6-9-24(30)23(12-18)28(31,32)33/h1-9,12-14,16H,10-11,15H2,(H,37,39)(H,34,35,36) |
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| InChIKey | YGMULVGUIJBEEF-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 93.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.40 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide (CID 58434716) is 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide is O=C(Cc1ccc(Oc2cc(Nc3cccc(NC(=O)CCl)c3)ncn2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is YGMULVGUIJBEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2F3N4O3/c29-15-26(39)37-20-3-1-2-19(13-20)36-25-14-27(35-16-34-25)40-22-7-4-17(5-8-22)10-21(38)11-18-6-9-24(30)23(12-18)28(31,32)33/h1-9,12-14,16H,10-11,15H2,(H,37,39)(H,34,35,36).
What are the key properties of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?
2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 589.40 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 58434716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).