About [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 56683827) has the molecular formula C36H26F6N4O2
and a molecular weight of 660.62 g/mol. Its IUPAC name is [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
Molecular Properties
| Compound Name | [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone |
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| PubChem CID | 56683827 |
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| Molecular Formula | C36H26F6N4O2 |
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| Molecular Weight | 660.62 g/mol |
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| Exact Mass | 660.20 |
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| IUPAC Name | [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone |
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| SMILES | O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 |
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| InChI | InChI=1S/C36H26F6N4O2/c37-35(38,39)33-22-32(26-9-16-31-25(21-26)6-5-23-3-1-2-4-30(23)31)46(43-33)28-12-10-27(11-13-28)44-17-19-45(20-18-44)34(47)24-7-14-29(15-8-24)48-36(40,41)42/h1-16,21-22H,17-20H2 |
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| InChIKey | DAIYPKRXKLAMSV-UHFFFAOYSA-N |
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| XLogP | 8.73 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 660.62 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 56683827) is [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1.
What is the InChIKey of [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is DAIYPKRXKLAMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6N4O2/c37-35(38,39)33-22-32(26-9-16-31-25(21-26)6-5-23-3-1-2-4-30(23)31)46(43-33)28-12-10-27(11-13-28)44-17-19-45(20-18-44)34(47)24-7-14-29(15-8-24)48-36(40,41)42/h1-16,21-22H,17-20H2.
What are the key properties of [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 660.62 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 56683827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).