About 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (PubChem CID 71463558) has the molecular formula C32H30F3N5O2
and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid |
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| PubChem CID | 71463558 |
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| Molecular Formula | C32H30F3N5O2 |
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| Molecular Weight | 573.62 g/mol |
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| Exact Mass | 573.24 |
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| IUPAC Name | 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid |
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| SMILES | O=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)n3CCCN2CCCCC2)cc1 |
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| InChI | InChI=1S/C32H30F3N5O2/c33-32(34,35)25-12-9-22(10-13-25)29-26(20-36-38-29)30-37-27-19-24(21-5-7-23(8-6-21)31(41)42)11-14-28(27)40(30)18-4-17-39-15-2-1-3-16-39/h5-14,19-20H,1-4,15-18H2,(H,36,38)(H,41,42) |
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| InChIKey | UHFPVUXQAQUMRI-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 87.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.62 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (CID 71463558) is 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)n3CCCN2CCCCC2)cc1.
What is the InChIKey of 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The InChIKey is UHFPVUXQAQUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O2/c33-32(34,35)25-12-9-22(10-13-25)29-26(20-36-38-29)30-37-27-19-24(21-5-7-23(8-6-21)31(41)42)11-14-28(27)40(30)18-4-17-39-15-2-1-3-16-39/h5-14,19-20H,1-4,15-18H2,(H,36,38)(H,41,42).
What are the key properties of 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid has a molecular weight of 573.62 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-piperidin-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 71463558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).