About [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 123541859) has the molecular formula C25H29Cl2F3N4O4
and a molecular weight of 577.43 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone |
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| PubChem CID | 123541859 |
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| Molecular Formula | C25H29Cl2F3N4O4 |
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| Molecular Weight | 577.43 g/mol |
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| Exact Mass | 576.15 |
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| IUPAC Name | [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone |
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| SMILES | COC1COCCC1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(OCc3ccc(Cl)c(Cl)c3)c2C)CC1 |
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| InChI | InChI=1S/C25H29Cl2F3N4O4/c1-14-21(23(35)34-8-5-16(6-9-34)31-19-7-10-37-13-20(19)36-2)32-24(25(28,29)30)33-22(14)38-12-15-3-4-17(26)18(27)11-15/h3-4,11,16,19-20,31H,5-10,12-13H2,1-2H3 |
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| InChIKey | PPXOSWHUPDCLJC-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 85.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.43 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (CID 123541859) is [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(OCc3ccc(Cl)c(Cl)c3)c2C)CC1.
What is the InChIKey of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is PPXOSWHUPDCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F3N4O4/c1-14-21(23(35)34-8-5-16(6-9-34)31-19-7-10-37-13-20(19)36-2)32-24(25(28,29)30)33-22(14)38-12-15-3-4-17(26)18(27)11-15/h3-4,11,16,19-20,31H,5-10,12-13H2,1-2H3.
What are the key properties of [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 577.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 123541859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).