About [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 67327705) has the molecular formula C24H27Cl2F3N4O4S
and a molecular weight of 595.47 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| PubChem CID | 67327705 |
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| Molecular Formula | C24H27Cl2F3N4O4S |
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| Molecular Weight | 595.47 g/mol |
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| Exact Mass | 594.11 |
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| IUPAC Name | [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| SMILES | CC(Oc1ccc(C(F)(F)F)cn1)C1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1c1ccc(Cl)c(Cl)c1 |
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| InChI | InChI=1S/C24H27Cl2F3N4O4S/c1-15(37-22-6-4-17(12-30-22)24(27,28)29)18-13-32(14-19(18)16-3-5-20(25)21(26)11-16)23(34)31-7-9-33(10-8-31)38(2,35)36/h3-6,11-12,15,18-19H,7-10,13-14H2,1-2H3 |
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| InChIKey | HUTCHFQAKDQCLP-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 83.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 595.47 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 67327705) is [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CC(Oc1ccc(C(F)(F)F)cn1)C1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HUTCHFQAKDQCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F3N4O4S/c1-15(37-22-6-4-17(12-30-22)24(27,28)29)18-13-32(14-19(18)16-3-5-20(25)21(26)11-16)23(34)31-7-9-33(10-8-31)38(2,35)36/h3-6,11-12,15,18-19H,7-10,13-14H2,1-2H3.
What are the key properties of [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 595.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 67327705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).