About 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 122189711) has the molecular formula C36H34F3N3O4
and a molecular weight of 629.68 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 122189711 |
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| Molecular Formula | C36H34F3N3O4 |
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| Molecular Weight | 629.68 g/mol |
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| Exact Mass | 629.25 |
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| IUPAC Name | 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid |
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| SMILES | CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccccc3)cc21 |
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| InChI | InChI=1S/C36H34F3N3O4/c1-3-4-10-30(24-11-13-25(14-12-24)35(45)40-20-19-33(43)44)42-31-21-26(23-8-6-5-7-9-23)15-17-28(31)34(41-42)29-22-27(36(37,38)39)16-18-32(29)46-2/h5-9,11-18,21-22,30H,3-4,10,19-20H2,1-2H3,(H,40,45)(H,43,44) |
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| InChIKey | FPCBHNAMQSEQNL-UHFFFAOYSA-N |
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| XLogP | 8.38 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.68 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid (CID 122189711) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is FPCBHNAMQSEQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O4/c1-3-4-10-30(24-11-13-25(14-12-24)35(45)40-20-19-33(43)44)42-31-21-26(23-8-6-5-7-9-23)15-17-28(31)34(41-42)29-22-27(36(37,38)39)16-18-32(29)46-2/h5-9,11-18,21-22,30H,3-4,10,19-20H2,1-2H3,(H,40,45)(H,43,44).
What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 629.68 g/mol, XLogP of 8.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).