About [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone
[4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone (PubChem CID 44524082) has the molecular formula C31H27F3N4OS
and a molecular weight of 560.65 g/mol. Its IUPAC name is [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone.
Molecular Properties
| Compound Name | [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone |
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| PubChem CID | 44524082 |
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| Molecular Formula | C31H27F3N4OS |
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| Molecular Weight | 560.65 g/mol |
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| Exact Mass | 560.19 |
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| IUPAC Name | [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone |
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| SMILES | O=C(c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1)N1CCN(CCc2ccccc2)CC1 |
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| InChI | InChI=1S/C31H27F3N4OS/c32-31(33,34)24-10-11-25-26(20-24)36-29(35-25)28-13-12-27(40-28)22-6-8-23(9-7-22)30(39)38-18-16-37(17-19-38)15-14-21-4-2-1-3-5-21/h1-13,20H,14-19H2,(H,35,36) |
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| InChIKey | DJLKNUBTQXXGKD-UHFFFAOYSA-N |
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| XLogP | 6.98 |
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| TPSA | 52.23 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 560.65 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone?
The IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone (CID 44524082) is [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone.
What is the SMILES notation for [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone?
The canonical SMILES for [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone is O=C(c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone?
The InChIKey is DJLKNUBTQXXGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4OS/c32-31(33,34)24-10-11-25-26(20-24)36-29(35-25)28-13-12-27(40-28)22-6-8-23(9-7-22)30(39)38-18-16-37(17-19-38)15-14-21-4-2-1-3-5-21/h1-13,20H,14-19H2,(H,35,36).
What are the key properties of [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone?
[4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone has a molecular weight of 560.65 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone is sourced from PubChem (CID 44524082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).