About 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 53324505) has the molecular formula C35H29ClF3N3O4
and a molecular weight of 648.08 g/mol. Its IUPAC name is 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 53324505 |
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| Molecular Formula | C35H29ClF3N3O4 |
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| Molecular Weight | 648.08 g/mol |
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| Exact Mass | 647.18 |
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| IUPAC Name | 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid |
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| SMILES | CC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C35H29ClF3N3O4/c1-22(25-10-14-29(36)15-11-25)24-6-8-27(9-7-24)32-20-31(26-12-16-30(17-13-26)46-35(37,38)39)41-42(32)21-23-2-4-28(5-3-23)34(45)40-19-18-33(43)44/h2-17,20,22H,18-19,21H2,1H3,(H,40,45)(H,43,44) |
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| InChIKey | DDKQHOCXJJRIOW-UHFFFAOYSA-N |
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| XLogP | 8.17 |
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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 | 11 |
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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 | 648.08 |
| LogP ≤ 5 | 8.17 |
| 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-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 53324505) is 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is CC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is DDKQHOCXJJRIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF3N3O4/c1-22(25-10-14-29(36)15-11-25)24-6-8-27(9-7-24)32-20-31(26-12-16-30(17-13-26)46-35(37,38)39)41-42(32)21-23-2-4-28(5-3-23)34(45)40-19-18-33(43)44/h2-17,20,22H,18-19,21H2,1H3,(H,40,45)(H,43,44).
What are the key properties of 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 648.08 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 53324505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).