About 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 119099005) has the molecular formula C30H29F3N6O2
and a molecular weight of 562.60 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone.
Molecular Properties
| Compound Name | 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone |
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| PubChem CID | 119099005 |
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| Molecular Formula | C30H29F3N6O2 |
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| Molecular Weight | 562.60 g/mol |
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| Exact Mass | 562.23 |
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| IUPAC Name | 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone |
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| SMILES | Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4)CC3)nc2)c1 |
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| InChI | InChI=1S/C30H29F3N6O2/c1-20-15-25(37-28(16-20)38-27-17-22(9-12-34-27)30(31,32)33)21-7-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)19-41-24-5-3-2-4-6-24/h2-9,12,15-18,23H,10-11,13-14,19H2,1H3,(H,35,36)(H,34,37,38) |
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| InChIKey | WBCRUTDDVIHOEG-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 92.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 562.60 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone (CID 119099005) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is WBCRUTDDVIHOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-20-15-25(37-28(16-20)38-27-17-22(9-12-34-27)30(31,32)33)21-7-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)19-41-24-5-3-2-4-6-24/h2-9,12,15-18,23H,10-11,13-14,19H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 562.60 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 119099005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).