About 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10393937) has the molecular formula C28H21F6N3O4S
and a molecular weight of 609.55 g/mol. Its IUPAC name is 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 10393937 |
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| Molecular Formula | C28H21F6N3O4S |
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| Molecular Weight | 609.55 g/mol |
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| Exact Mass | 609.12 |
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| IUPAC Name | 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid |
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| SMILES | O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 |
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| InChI | InChI=1S/C28H21F6N3O4S/c29-27(30,31)20-7-5-18(6-8-20)23-16-42-26(36-23)37(21-9-11-22(12-10-21)41-28(32,33)34)15-17-1-3-19(4-2-17)25(40)35-14-13-24(38)39/h1-12,16H,13-15H2,(H,35,40)(H,38,39) |
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| InChIKey | VDRBYJICTVBZID-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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| TPSA | 91.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 609.55 |
| LogP ≤ 5 | 7.27 |
| 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-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (CID 10393937) is 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is VDRBYJICTVBZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O4S/c29-27(30,31)20-7-5-18(6-8-20)23-16-42-26(36-23)37(21-9-11-22(12-10-21)41-28(32,33)34)15-17-1-3-19(4-2-17)25(40)35-14-13-24(38)39/h1-12,16H,13-15H2,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 609.55 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10393937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).