About [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone (PubChem CID 56591944) has the molecular formula C29H37Cl2N3O2
and a molecular weight of 530.54 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone.
Molecular Properties
| Compound Name | [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone |
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| PubChem CID | 56591944 |
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| Molecular Formula | C29H37Cl2N3O2 |
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| Molecular Weight | 530.54 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone |
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| SMILES | C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(C3CCCCC3)CC2)C[C@@H]1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H37Cl2N3O2/c1-29(20-36-27-12-11-24(31)17-32-27)19-34(18-26(29)21-7-9-23(30)10-8-21)28(35)22-13-15-33(16-14-22)25-5-3-2-4-6-25/h7-12,17,22,25-26H,2-6,13-16,18-20H2,1H3/t26-,29-/m1/s1 |
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| InChIKey | LNKSCGISMNPUMD-GGXMVOPNSA-N |
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| XLogP | 6.44 |
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| TPSA | 45.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.54 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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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]-(1-cyclohexylpiperidin-4-yl)methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone (CID 56591944) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(C3CCCCC3)CC2)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]-(1-cyclohexylpiperidin-4-yl)methanone?
The InChIKey is LNKSCGISMNPUMD-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H37Cl2N3O2/c1-29(20-36-27-12-11-24(31)17-32-27)19-34(18-26(29)21-7-9-23(30)10-8-21)28(35)22-13-15-33(16-14-22)25-5-3-2-4-6-25/h7-12,17,22,25-26H,2-6,13-16,18-20H2,1H3/t26-,29-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(1-cyclohexylpiperidin-4-yl)methanone has a molecular weight of 530.54 g/mol, XLogP of 6.44, 6 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]-(1-cyclohexylpiperidin-4-yl)methanone is sourced from PubChem (CID 56591944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).