About [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 54597148) has the molecular formula C27H34F3N5O3
and a molecular weight of 533.60 g/mol. Its IUPAC name is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.
Molecular Properties
| Compound Name | [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone |
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| PubChem CID | 54597148 |
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| Molecular Formula | C27H34F3N5O3 |
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| Molecular Weight | 533.60 g/mol |
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| Exact Mass | 533.26 |
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| IUPAC Name | [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone |
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| SMILES | COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)c2C)CC1 |
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| InChI | InChI=1S/C27H34F3N5O3/c1-17-24(26(36)34-11-7-19(8-12-34)33-22-9-13-38-15-23(22)37-2)31-16-32-25(17)35-10-6-18-4-3-5-21(20(18)14-35)27(28,29)30/h3-5,16,19,22-23,33H,6-15H2,1-2H3 |
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| InChIKey | MIKZRXAXAJKCMK-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 79.82 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.60 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 54597148) is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)c2C)CC1.
What is the InChIKey of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The InChIKey is MIKZRXAXAJKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-17-24(26(36)34-11-7-19(8-12-34)33-22-9-13-38-15-23(22)37-2)31-16-32-25(17)35-10-6-18-4-3-5-21(20(18)14-35)27(28,29)30/h3-5,16,19,22-23,33H,6-15H2,1-2H3.
What are the key properties of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 533.60 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 54597148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).