About [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
[(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 12042730) has the molecular formula C30H35FN2O2
and a molecular weight of 474.62 g/mol. Its IUPAC name is [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
Molecular Properties
| Compound Name | [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone |
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| PubChem CID | 12042730 |
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| Molecular Formula | C30H35FN2O2 |
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| Molecular Weight | 474.62 g/mol |
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| Exact Mass | 474.27 |
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| IUPAC Name | [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone |
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| SMILES | CCOC[C@H]1CN(C(=O)c2cccc3ccccc23)C[C@@H]1CN1CCC(c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C30H35FN2O2/c1-2-35-21-26-20-33(30(34)29-9-5-7-24-6-3-4-8-28(24)29)19-25(26)18-32-16-14-23(15-17-32)22-10-12-27(31)13-11-22/h3-13,23,25-26H,2,14-21H2,1H3/t25-,26+/m0/s1 |
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| InChIKey | INHAEDFYXSMLQD-IZZNHLLZSA-N |
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| XLogP | 5.58 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.62 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 12042730) is [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is CCOC[C@H]1CN(C(=O)c2cccc3ccccc23)C[C@@H]1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is INHAEDFYXSMLQD-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-2-35-21-26-20-33(30(34)29-9-5-7-24-6-3-4-8-28(24)29)19-25(26)18-32-16-14-23(15-17-32)22-10-12-27(31)13-11-22/h3-13,23,25-26H,2,14-21H2,1H3/t25-,26+/m0/s1.
What are the key properties of [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 474.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 12042730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).