About [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24823666) has the molecular formula C29H27F6N5O3
and a molecular weight of 607.56 g/mol. Its IUPAC name is [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
Molecular Properties
| Compound Name | [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone |
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| PubChem CID | 24823666 |
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| Molecular Formula | C29H27F6N5O3 |
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| Molecular Weight | 607.56 g/mol |
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| Exact Mass | 607.20 |
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| IUPAC Name | [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone |
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| SMILES | O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1 |
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| InChI | InChI=1S/C29H27F6N5O3/c30-28(31,32)20-5-7-21(8-6-20)43-27(26(42)39-16-14-38(15-17-39)24-4-1-2-11-37-24)10-3-13-40(19-27)25(41)22-18-36-12-9-23(22)29(33,34)35/h1-2,4-9,11-12,18H,3,10,13-17,19H2 |
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| InChIKey | AQPOAKIXGJAWQW-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 78.87 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.56 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24823666) is [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is AQPOAKIXGJAWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5O3/c30-28(31,32)20-5-7-21(8-6-20)43-27(26(42)39-16-14-38(15-17-39)24-4-1-2-11-37-24)10-3-13-40(19-27)25(41)22-18-36-12-9-23(22)29(33,34)35/h1-2,4-9,11-12,18H,3,10,13-17,19H2.
What are the key properties of [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 607.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 24823666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).