About 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66778063) has the molecular formula C30H35F3N4O4
and a molecular weight of 572.63 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid |
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| PubChem CID | 66778063 |
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| Molecular Formula | C30H35F3N4O4 |
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| Molecular Weight | 572.63 g/mol |
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| Exact Mass | 572.26 |
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| IUPAC Name | 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid |
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| SMILES | CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1 |
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| InChI | InChI=1S/C30H35F3N4O4/c1-3-37-26(19-25(35-37)20-11-15-24(16-12-20)41-30(31,32)33)28(21-7-5-4-6-8-21)34-23-13-9-22(10-14-23)29(40)36(2)18-17-27(38)39/h9-16,19,21,28,34H,3-8,17-18H2,1-2H3,(H,38,39) |
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| InChIKey | QQGFFUIUXAUFAL-UHFFFAOYSA-N |
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| XLogP | 6.75 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.63 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 66778063) is 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is QQGFFUIUXAUFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O4/c1-3-37-26(19-25(35-37)20-11-15-24(16-12-20)41-30(31,32)33)28(21-7-5-4-6-8-21)34-23-13-9-22(10-14-23)29(40)36(2)18-17-27(38)39/h9-16,19,21,28,34H,3-8,17-18H2,1-2H3,(H,38,39).
What are the key properties of 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 572.63 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66778063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).