About 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 46878781) has the molecular formula C32H29F3N2O7
and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid |
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| PubChem CID | 46878781 |
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| Molecular Formula | C32H29F3N2O7 |
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| Molecular Weight | 610.59 g/mol |
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| Exact Mass | 610.19 |
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| IUPAC Name | 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid |
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| SMILES | Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O |
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| InChI | InChI=1S/C32H29F3N2O7/c1-20-17-25(13-14-26(20)42-19-28(38)39)41-18-27-36-29(30(43-27)22-9-11-24(12-10-22)44-32(33,34)35)21-5-7-23(8-6-21)31(40)37-15-3-2-4-16-37/h5-14,17H,2-4,15-16,18-19H2,1H3,(H,38,39) |
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| InChIKey | AXPDGDWWEWKWCL-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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| TPSA | 111.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.59 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 46878781) is 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is AXPDGDWWEWKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O7/c1-20-17-25(13-14-26(20)42-19-28(38)39)41-18-27-36-29(30(43-27)22-9-11-24(12-10-22)44-32(33,34)35)21-5-7-23(8-6-21)31(40)37-15-3-2-4-16-37/h5-14,17H,2-4,15-16,18-19H2,1H3,(H,38,39).
What are the key properties of 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 610.59 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[4-(piperidine-1-carbonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 46878781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).