About 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 16744596) has the molecular formula C24H14BrClF7N3S
and a molecular weight of 624.81 g/mol. Its IUPAC name is 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine |
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| PubChem CID | 16744596 |
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| Molecular Formula | C24H14BrClF7N3S |
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| Molecular Weight | 624.81 g/mol |
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| Exact Mass | 622.97 |
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| IUPAC Name | 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine |
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| SMILES | Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1 |
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| InChI | InChI=1S/C24H14BrClF7N3S/c25-20-19(24(31,32)33)35-21(37-20)36-22(11-13-4-2-1-3-5-13,18-7-6-16(26)12-34-18)14-8-15(23(28,29)30)10-17(27)9-14/h1-10,12H,11H2,(H,35,36) |
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| InChIKey | XZBZVJIKMDSBLN-UHFFFAOYSA-N |
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| XLogP | 8.73 |
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| TPSA | 37.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.81 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 16744596) is 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is XZBZVJIKMDSBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrClF7N3S/c25-20-19(24(31,32)33)35-21(37-20)36-22(11-13-4-2-1-3-5-13,18-7-6-16(26)12-34-18)14-8-15(23(28,29)30)10-17(27)9-14/h1-10,12H,11H2,(H,35,36).
What are the key properties of 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 624.81 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 16744596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).