About [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 56591945) has the molecular formula C23H20Cl3N3O2
and a molecular weight of 476.79 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone.
Molecular Properties
| Compound Name | [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| PubChem CID | 56591945 |
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| Molecular Formula | C23H20Cl3N3O2 |
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| Molecular Weight | 476.79 g/mol |
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| Exact Mass | 475.06 |
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| IUPAC Name | [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| SMILES | C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccnc(Cl)c2)C[C@@H]1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C23H20Cl3N3O2/c1-23(14-31-21-7-6-18(25)11-28-21)13-29(22(30)16-8-9-27-20(26)10-16)12-19(23)15-2-4-17(24)5-3-15/h2-11,19H,12-14H2,1H3/t19-,23-/m1/s1 |
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| InChIKey | XXAPJOJLBDOCBF-AUSIDOKSSA-N |
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| XLogP | 5.76 |
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| TPSA | 55.32 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.79 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 56591945) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccnc(Cl)c2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is XXAPJOJLBDOCBF-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2/c1-23(14-31-21-7-6-18(25)11-28-21)13-29(22(30)16-8-9-27-20(26)10-16)12-19(23)15-2-4-17(24)5-3-15/h2-11,19H,12-14H2,1H3/t19-,23-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 476.79 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 56591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).