About [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 18723490) has the molecular formula C35H37FN2O2
and a molecular weight of 536.69 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
Molecular Properties
| Compound Name | [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone |
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| PubChem CID | 18723490 |
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| Molecular Formula | C35H37FN2O2 |
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| Molecular Weight | 536.69 g/mol |
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| Exact Mass | 536.28 |
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| IUPAC Name | [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone |
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| SMILES | O=C(c1cccc2ccccc12)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(C(O)Cc2ccccc2)C1 |
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| InChI | InChI=1S/C35H37FN2O2/c36-30-15-13-26(14-16-30)27-17-19-37(20-18-27)22-29-23-38(24-33(29)34(39)21-25-7-2-1-3-8-25)35(40)32-12-6-10-28-9-4-5-11-31(28)32/h1-16,27,29,33-34,39H,17-24H2 |
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| InChIKey | FIDVXOFJMLFAGD-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 43.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.69 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 18723490) is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(C(O)Cc2ccccc2)C1.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is FIDVXOFJMLFAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O2/c36-30-15-13-26(14-16-30)27-17-19-37(20-18-27)22-29-23-38(24-33(29)34(39)21-25-7-2-1-3-8-25)35(40)32-12-6-10-28-9-4-5-11-31(28)32/h1-16,27,29,33-34,39H,17-24H2.
What are the key properties of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 536.69 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 18723490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).