About 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid
3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 121417028) has the molecular formula C29H26F6N2O3
and a molecular weight of 564.53 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid |
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| PubChem CID | 121417028 |
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| Molecular Formula | C29H26F6N2O3 |
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| Molecular Weight | 564.53 g/mol |
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| Exact Mass | 564.18 |
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| IUPAC Name | 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid |
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| SMILES | O=C(O)CCc1cccc(NC(=O)[C@@H](c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)c1C(F)(F)F |
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| InChI | InChI=1S/C29H26F6N2O3/c30-28(31,32)22-14-21(15-36-16-22)17-8-10-19(11-9-17)25(18-4-1-2-5-18)27(40)37-23-7-3-6-20(12-13-24(38)39)26(23)29(33,34)35/h3,6-11,14-16,18,25H,1-2,4-5,12-13H2,(H,37,40)(H,38,39)/t25-/m1/s1 |
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| InChIKey | VGPRCMVBWQOMKV-RUZDIDTESA-N |
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| XLogP | 7.72 |
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| TPSA | 79.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.53 |
| LogP ≤ 5 | 7.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid (CID 121417028) is 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)[C@@H](c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)c1C(F)(F)F.
What is the InChIKey of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VGPRCMVBWQOMKV-RUZDIDTESA-N. The full InChI is InChI=1S/C29H26F6N2O3/c30-28(31,32)22-14-21(15-36-16-22)17-8-10-19(11-9-17)25(18-4-1-2-5-18)27(40)37-23-7-3-6-20(12-13-24(38)39)26(23)29(33,34)35/h3,6-11,14-16,18,25H,1-2,4-5,12-13H2,(H,37,40)(H,38,39)/t25-/m1/s1.
What are the key properties of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 564.53 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 121417028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).