About 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 23441780) has the molecular formula C34H31F2N5O6
and a molecular weight of 643.65 g/mol. Its IUPAC name is 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid |
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| PubChem CID | 23441780 |
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| Molecular Formula | C34H31F2N5O6 |
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| Molecular Weight | 643.65 g/mol |
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| Exact Mass | 643.22 |
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| IUPAC Name | 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid |
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| SMILES | CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)c(F)c(N3CCN(CC(=O)O)CC3)c2F)c1 |
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| InChI | InChI=1S/C34H31F2N5O6/c1-39(2)34(44)24-9-6-10-25(18-24)46-32-29(35)31(41-15-13-40(14-16-41)20-28(42)43)30(36)33(38-32)47-27-17-23(19-37)11-12-26(27)45-21-22-7-4-3-5-8-22/h3-12,17-18H,13-16,20-21H2,1-2H3,(H,42,43) |
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| InChIKey | DPCWSLQXZDDGSF-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 128.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 643.65 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid (CID 23441780) is 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid is CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)c(F)c(N3CCN(CC(=O)O)CC3)c2F)c1.
What is the InChIKey of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is DPCWSLQXZDDGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O6/c1-39(2)34(44)24-9-6-10-25(18-24)46-32-29(35)31(41-15-13-40(14-16-41)20-28(42)43)30(36)33(38-32)47-27-17-23(19-37)11-12-26(27)45-21-22-7-4-3-5-8-22/h3-12,17-18H,13-16,20-21H2,1-2H3,(H,42,43).
What are the key properties of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 643.65 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23441780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).