About 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562898) has the molecular formula C30H30F3N5O4S
and a molecular weight of 613.66 g/mol. Its IUPAC name is 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
Molecular Properties
| Compound Name | 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile |
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| PubChem CID | 22562898 |
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| Molecular Formula | C30H30F3N5O4S |
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| Molecular Weight | 613.66 g/mol |
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| Exact Mass | 613.20 |
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| IUPAC Name | 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile |
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| SMILES | CC1=C(CCCCCCN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O |
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| InChI | InChI=1S/C30H30F3N5O4S/c1-21-26(29(40)38(28(21)39)24-11-10-23(20-35)27(18-24)30(31,32)33)9-4-2-3-5-12-36-13-15-37(16-14-36)43(41,42)25-8-6-7-22(17-25)19-34/h6-8,10-11,17-18H,2-5,9,12-16H2,1H3 |
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| InChIKey | MGRBFWPVIUWNAM-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 125.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 613.66 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562898) is 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCCN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MGRBFWPVIUWNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4S/c1-21-26(29(40)38(28(21)39)24-11-10-23(20-35)27(18-24)30(31,32)33)9-4-2-3-5-12-36-13-15-37(16-14-36)43(41,42)25-8-6-7-22(17-25)19-34/h6-8,10-11,17-18H,2-5,9,12-16H2,1H3.
What are the key properties of 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 613.66 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).