About [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone
[4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone (PubChem CID 135302452) has the molecular formula C30H26F3N5O2
and a molecular weight of 545.57 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone.
Molecular Properties
| Compound Name | [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone |
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| PubChem CID | 135302452 |
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| Molecular Formula | C30H26F3N5O2 |
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| Molecular Weight | 545.57 g/mol |
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| Exact Mass | 545.20 |
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| IUPAC Name | [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone |
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| SMILES | Cn1ccc(C(c2ccccc2)N2CCN(C(=O)c3cccc(-c4nc5cc(C(F)(F)F)ccc5o4)c3)CC2)n1 |
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| InChI | InChI=1S/C30H26F3N5O2/c1-36-13-12-24(35-36)27(20-6-3-2-4-7-20)37-14-16-38(17-15-37)29(39)22-9-5-8-21(18-22)28-34-25-19-23(30(31,32)33)10-11-26(25)40-28/h2-13,18-19,27H,14-17H2,1H3 |
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| InChIKey | VRCUXMJUJMLLKE-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 67.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 545.57 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
The IUPAC name of [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone (CID 135302452) is [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
The canonical SMILES for [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone is Cn1ccc(C(c2ccccc2)N2CCN(C(=O)c3cccc(-c4nc5cc(C(F)(F)F)ccc5o4)c3)CC2)n1.
What is the InChIKey of [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
The InChIKey is VRCUXMJUJMLLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-36-13-12-24(35-36)27(20-6-3-2-4-7-20)37-14-16-38(17-15-37)29(39)22-9-5-8-21(18-22)28-34-25-19-23(30(31,32)33)10-11-26(25)40-28/h2-13,18-19,27H,14-17H2,1H3.
What are the key properties of [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
[4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone has a molecular weight of 545.57 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone is sourced from PubChem (CID 135302452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).