About 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile (PubChem CID 58073416) has the molecular formula C32H33FN4O3
and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile.
Molecular Properties
| Compound Name | 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile |
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| PubChem CID | 58073416 |
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| Molecular Formula | C32H33FN4O3 |
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| Molecular Weight | 540.64 g/mol |
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| Exact Mass | 540.25 |
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| IUPAC Name | 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile |
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| SMILES | N#Cc1ccc(OC2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1 |
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| InChI | InChI=1S/C32H33FN4O3/c33-27-8-1-25(2-9-27)22-36-15-17-37(18-16-36)32(39)30-14-7-26(21-35-30)31(38)19-23-3-10-28(11-4-23)40-29-12-5-24(20-34)6-13-29/h1-2,5-9,12-14,21,23,28H,3-4,10-11,15-19,22H2 |
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| InChIKey | IGUHUUSQAXARDA-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 86.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.64 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The IUPAC name of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile (CID 58073416) is 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The canonical SMILES for 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile is N#Cc1ccc(OC2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The InChIKey is IGUHUUSQAXARDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c33-27-8-1-25(2-9-27)22-36-15-17-37(18-16-36)32(39)30-14-7-26(21-35-30)31(38)19-23-3-10-28(11-4-23)40-29-12-5-24(20-34)6-13-29/h1-2,5-9,12-14,21,23,28H,3-4,10-11,15-19,22H2.
What are the key properties of 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile has a molecular weight of 540.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 58073416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).