About 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816985) has the molecular formula C31H29F3N4O3
and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid |
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| PubChem CID | 44816985 |
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| Molecular Formula | C31H29F3N4O3 |
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| Molecular Weight | 562.59 g/mol |
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| Exact Mass | 562.22 |
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| IUPAC Name | 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid |
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| SMILES | Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1 |
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| InChI | InChI=1S/C31H29F3N4O3/c1-19-3-8-28(25(15-19)27-9-12-35-30(37-27)38-13-10-21(11-14-38)29(39)40)41-18-23-5-4-22(16-20(23)2)26-7-6-24(17-36-26)31(32,33)34/h3-9,12,15-17,21H,10-11,13-14,18H2,1-2H3,(H,39,40) |
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| InChIKey | COUZJYQVMFHBRP-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 88.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 562.59 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816985) is 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is COUZJYQVMFHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-19-3-8-28(25(15-19)27-9-12-35-30(37-27)38-13-10-21(11-14-38)29(39)40)41-18-23-5-4-22(16-20(23)2)26-7-6-24(17-36-26)31(32,33)34/h3-9,12,15-17,21H,10-11,13-14,18H2,1-2H3,(H,39,40).
What are the key properties of 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 562.59 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-2-[[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).