About [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
[3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 67398331) has the molecular formula C25H31Cl2FN4O3S
and a molecular weight of 557.52 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| PubChem CID | 67398331 |
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| Molecular Formula | C25H31Cl2FN4O3S |
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| Molecular Weight | 557.52 g/mol |
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| Exact Mass | 556.15 |
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| IUPAC Name | [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| SMILES | Cc1cc(CN(C)C2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2c2ccc(Cl)c(Cl)c2)ccc1F |
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| InChI | InChI=1S/C25H31Cl2FN4O3S/c1-17-12-18(4-7-23(17)28)14-29(2)24-16-31(15-20(24)19-5-6-21(26)22(27)13-19)25(33)30-8-10-32(11-9-30)36(3,34)35/h4-7,12-13,20,24H,8-11,14-16H2,1-3H3 |
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| InChIKey | YAMBZQOGRYXVNU-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 64.17 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 557.52 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 67398331) is [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cc(CN(C)C2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2c2ccc(Cl)c(Cl)c2)ccc1F.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is YAMBZQOGRYXVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN4O3S/c1-17-12-18(4-7-23(17)28)14-29(2)24-16-31(15-20(24)19-5-6-21(26)22(27)13-19)25(33)30-8-10-32(11-9-30)36(3,34)35/h4-7,12-13,20,24H,8-11,14-16H2,1-3H3.
What are the key properties of [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 557.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 67398331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).