About 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone
1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 22030087) has the molecular formula C27H23F6N7O
and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone |
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| PubChem CID | 22030087 |
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| Molecular Formula | C27H23F6N7O |
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| Molecular Weight | 575.52 g/mol |
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| Exact Mass | 575.19 |
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| IUPAC Name | 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1 |
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| InChI | InChI=1S/C27H23F6N7O/c1-16(41)40-11-9-39(10-12-40)15-23-37-21-13-17(24-20(26(28,29)30)3-2-8-34-24)4-6-19(21)25(38-23)36-18-5-7-22(35-14-18)27(31,32)33/h2-8,13-14H,9-12,15H2,1H3,(H,36,37,38) |
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| InChIKey | UTJXIJACJLCONR-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 87.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.52 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone (CID 22030087) is 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is UTJXIJACJLCONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N7O/c1-16(41)40-11-9-39(10-12-40)15-23-37-21-13-17(24-20(26(28,29)30)3-2-8-34-24)4-6-19(21)25(38-23)36-18-5-7-22(35-14-18)27(31,32)33/h2-8,13-14H,9-12,15H2,1H3,(H,36,37,38).
What are the key properties of 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 575.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 22030087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).