About 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 168678916) has the molecular formula C24H15Cl2F5N4O4
and a molecular weight of 589.30 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
Molecular Properties
| Compound Name | 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide |
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| PubChem CID | 168678916 |
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| Molecular Formula | C24H15Cl2F5N4O4 |
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| Molecular Weight | 589.30 g/mol |
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| Exact Mass | 588.04 |
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| IUPAC Name | 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide |
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| SMILES | Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cccnc3OC(F)(F)F)c(C(F)F)nc12 |
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| InChI | InChI=1S/C24H15Cl2F5N4O4/c1-10-4-5-15(33-21(37)12-7-13(25)18(36)14(26)8-12)16-17(10)34-20(19(27)28)35(23(16)38)9-11-3-2-6-32-22(11)39-24(29,30)31/h2-8,19,36H,9H2,1H3,(H,33,37) |
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| InChIKey | VOFPWWCXQDGSOW-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 106.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.30 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 168678916) is 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cccnc3OC(F)(F)F)c(C(F)F)nc12.
What is the InChIKey of 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is VOFPWWCXQDGSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F5N4O4/c1-10-4-5-15(33-21(37)12-7-13(25)18(36)14(26)8-12)16-17(10)34-20(19(27)28)35(23(16)38)9-11-3-2-6-32-22(11)39-24(29,30)31/h2-8,19,36H,9H2,1H3,(H,33,37).
What are the key properties of 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 589.30 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(difluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 168678916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).