About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate (PubChem CID 11467374) has the molecular formula C30H31F3N4O5
and a molecular weight of 584.60 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate |
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| PubChem CID | 11467374 |
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| Molecular Formula | C30H31F3N4O5 |
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| Molecular Weight | 584.60 g/mol |
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| Exact Mass | 584.22 |
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| IUPAC Name | [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate |
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| SMILES | CN1CCN(C(=O)c2ccc(OC3CCN(C(=O)Oc4ccc(Oc5ccc(C(F)(F)F)cn5)cc4)CC3)cc2)CC1 |
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| InChI | InChI=1S/C30H31F3N4O5/c1-35-16-18-36(19-17-35)28(38)21-2-5-23(6-3-21)40-26-12-14-37(15-13-26)29(39)42-25-9-7-24(8-10-25)41-27-11-4-22(20-34-27)30(31,32)33/h2-11,20,26H,12-19H2,1H3 |
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| InChIKey | KANNKHYGUWQVGM-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 84.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.60 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate (CID 11467374) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate is CN1CCN(C(=O)c2ccc(OC3CCN(C(=O)Oc4ccc(Oc5ccc(C(F)(F)F)cn5)cc4)CC3)cc2)CC1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is KANNKHYGUWQVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-35-16-18-36(19-17-35)28(38)21-2-5-23(6-3-21)40-26-12-14-37(15-13-26)29(39)42-25-9-7-24(8-10-25)41-27-11-4-22(20-34-27)30(31,32)33/h2-11,20,26H,12-19H2,1H3.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 584.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[4-(4-methylpiperazine-1-carbonyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 11467374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).