About [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
[(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59312424) has the molecular formula C24H30ClFN4O3S
and a molecular weight of 509.05 g/mol. Its IUPAC name is [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| PubChem CID | 59312424 |
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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 | [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| SMILES | CN(Cc1cc(Cl)ccc1F)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1 |
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| InChI | InChI=1S/C24H30ClFN4O3S/c1-27(15-19-14-20(25)8-9-22(19)26)23-17-29(16-21(23)18-6-4-3-5-7-18)24(31)28-10-12-30(13-11-28)34(2,32)33/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23+/m1/s1 |
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| InChIKey | QPTSDRKMTWCNAP-GGAORHGYSA-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 |
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| 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 [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59312424) is [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1cc(Cl)ccc1F)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is QPTSDRKMTWCNAP-GGAORHGYSA-N. The full InChI is InChI=1S/C24H30ClFN4O3S/c1-27(15-19-14-20(25)8-9-22(19)26)23-17-29(16-21(23)18-6-4-3-5-7-18)24(31)28-10-12-30(13-11-28)34(2,32)33/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-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 [(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59312424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).