About [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 143120205) has the molecular formula C25H33FN2O3S
and a molecular weight of 460.62 g/mol. Its IUPAC name is [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone |
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| PubChem CID | 143120205 |
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| Molecular Formula | C25H33FN2O3S |
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| Molecular Weight | 460.62 g/mol |
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| Exact Mass | 460.22 |
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| IUPAC Name | [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone |
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| SMILES | CC1CC(c2ccc(S(C)(=O)=O)cc2)=CC(F)=C1C(=O)N1CCCC1CN1CCCC1C |
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| InChI | InChI=1S/C25H33FN2O3S/c1-17-14-20(19-8-10-22(11-9-19)32(3,30)31)15-23(26)24(17)25(29)28-13-5-7-21(28)16-27-12-4-6-18(27)2/h8-11,15,17-18,21H,4-7,12-14,16H2,1-3H3 |
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| InChIKey | AAUYBZFHROUGQK-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 57.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.62 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 143120205) is [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is CC1CC(c2ccc(S(C)(=O)=O)cc2)=CC(F)=C1C(=O)N1CCCC1CN1CCCC1C.
What is the InChIKey of [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AAUYBZFHROUGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-17-14-20(19-8-10-22(11-9-19)32(3,30)31)15-23(26)24(17)25(29)28-13-5-7-21(28)16-27-12-4-6-18(27)2/h8-11,15,17-18,21H,4-7,12-14,16H2,1-3H3.
What are the key properties of [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
[2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 460.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-methyl-4-(4-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143120205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).