About 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide
1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 23537012) has the molecular formula C27H23F6N7O
and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide |
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| PubChem CID | 23537012 |
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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-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide |
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| SMILES | NC(=O)C1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1 |
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| InChI | InChI=1S/C27H23F6N7O/c28-26(29,30)19-2-1-9-35-23(19)16-3-5-18-20(12-16)38-22(14-40-10-7-15(8-11-40)24(34)41)39-25(18)37-17-4-6-21(36-13-17)27(31,32)33/h1-6,9,12-13,15H,7-8,10-11,14H2,(H2,34,41)(H,37,38,39) |
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| InChIKey | HRGUJZBFQSJRSS-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 109.92 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 | 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 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide (CID 23537012) is 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is HRGUJZBFQSJRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N7O/c28-26(29,30)19-2-1-9-35-23(19)16-3-5-18-20(12-16)38-22(14-40-10-7-15(8-11-40)24(34)41)39-25(18)37-17-4-6-21(36-13-17)27(31,32)33/h1-6,9,12-13,15H,7-8,10-11,14H2,(H2,34,41)(H,37,38,39).
What are the key properties of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 575.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 23537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).