About [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
[(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59312408) has the molecular formula C24H30ClFN4O3S
and a molecular weight of 509.05 g/mol. Its IUPAC name is [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| PubChem CID | 59312408 |
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| Molecular Formula | C24H30ClFN4O3S |
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| Molecular Weight | 509.05 g/mol |
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| Exact Mass | 508.17 |
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| IUPAC Name | [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| SMILES | CN(Cc1ccc(F)cc1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C24H30ClFN4O3S/c1-27(15-18-3-9-21(26)10-4-18)23-17-29(16-22(23)19-5-7-20(25)8-6-19)24(31)28-11-13-30(14-12-28)34(2,32)33/h3-10,22-23H,11-17H2,1-2H3/t22-,23+/m1/s1 |
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| InChIKey | ZJWVWRSBUHQUHX-PKTZIBPZSA-N |
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| XLogP | 3.08 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.05 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59312408) is [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1ccc(F)cc1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ZJWVWRSBUHQUHX-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H30ClFN4O3S/c1-27(15-18-3-9-21(26)10-4-18)23-17-29(16-22(23)19-5-7-20(25)8-6-19)24(31)28-11-13-30(14-12-28)34(2,32)33/h3-10,22-23H,11-17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 509.05 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59312408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).