About 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (PubChem CID 175269685) has the molecular formula C24H24BrF3N4OS
and a molecular weight of 553.45 g/mol. Its IUPAC name is 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.
Molecular Properties
| Compound Name | 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal |
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| PubChem CID | 175269685 |
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| Molecular Formula | C24H24BrF3N4OS |
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| Molecular Weight | 553.45 g/mol |
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| Exact Mass | 552.08 |
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| IUPAC Name | 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal |
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| SMILES | Cc1cc(C(F)(F)F)nn1CC(C=O)N1CCC(c2nc(C=Cc3ccccc3)c(Br)s2)CC1 |
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| InChI | InChI=1S/C24H24BrF3N4OS/c1-16-13-21(24(26,27)28)30-32(16)14-19(15-33)31-11-9-18(10-12-31)23-29-20(22(25)34-23)8-7-17-5-3-2-4-6-17/h2-8,13,15,18-19H,9-12,14H2,1H3 |
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| InChIKey | NWGJZKGKAUOXLE-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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| TPSA | 51.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.45 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The IUPAC name of 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (CID 175269685) is 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.
What is the SMILES notation for 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The canonical SMILES for 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is Cc1cc(C(F)(F)F)nn1CC(C=O)N1CCC(c2nc(C=Cc3ccccc3)c(Br)s2)CC1.
What is the InChIKey of 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The InChIKey is NWGJZKGKAUOXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N4OS/c1-16-13-21(24(26,27)28)30-32(16)14-19(15-33)31-11-9-18(10-12-31)23-29-20(22(25)34-23)8-7-17-5-3-2-4-6-17/h2-8,13,15,18-19H,9-12,14H2,1H3.
What are the key properties of 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal has a molecular weight of 553.45 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-bromo-4-(2-phenylethenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is sourced from PubChem (CID 175269685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).