About [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
[(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 12042744) has the molecular formula C30H35FN2O3
and a molecular weight of 490.62 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
Molecular Properties
| Compound Name | [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone |
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| PubChem CID | 12042744 |
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| Molecular Formula | C30H35FN2O3 |
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| Molecular Weight | 490.62 g/mol |
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| Exact Mass | 490.26 |
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| IUPAC Name | [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone |
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| SMILES | COC(OC)[C@H]1CN(C(=O)c2cccc3ccccc23)C[C@@H]1CN1CCC(c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C30H35FN2O3/c1-35-30(36-2)28-20-33(29(34)27-9-5-7-23-6-3-4-8-26(23)27)19-24(28)18-32-16-14-22(15-17-32)21-10-12-25(31)13-11-21/h3-13,22,24,28,30H,14-20H2,1-2H3/t24-,28-/m0/s1 |
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| InChIKey | LDWGMEZMJMAZBB-CUBQBAPOSA-N |
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| XLogP | 5.17 |
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| TPSA | 42.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.62 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 12042744) is [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is COC(OC)[C@H]1CN(C(=O)c2cccc3ccccc23)C[C@@H]1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is LDWGMEZMJMAZBB-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-35-30(36-2)28-20-33(29(34)27-9-5-7-23-6-3-4-8-26(23)27)19-24(28)18-32-16-14-22(15-17-32)21-10-12-25(31)13-11-21/h3-13,22,24,28,30H,14-20H2,1-2H3/t24-,28-/m0/s1.
What are the key properties of [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 490.62 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 12042744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).