About (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
(3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 20694464) has the molecular formula C29H32ClFN2O2S
and a molecular weight of 527.11 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone |
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| PubChem CID | 20694464 |
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| Molecular Formula | C29H32ClFN2O2S |
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| Molecular Weight | 527.11 g/mol |
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| Exact Mass | 526.19 |
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| IUPAC Name | (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone |
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| SMILES | O=C(c1cccc(Cl)c1)N1CC(CN2CCC(COCc3ccc(F)cc3)CC2)C(c2ccsc2)C1 |
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| InChI | InChI=1S/C29H32ClFN2O2S/c30-26-3-1-2-23(14-26)29(34)33-16-25(28(17-33)24-10-13-36-20-24)15-32-11-8-22(9-12-32)19-35-18-21-4-6-27(31)7-5-21/h1-7,10,13-14,20,22,25,28H,8-9,11-12,15-19H2 |
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| InChIKey | KKGQVIZLKXKOMA-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 527.11 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 20694464) is (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CC(CN2CCC(COCc3ccc(F)cc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is KKGQVIZLKXKOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O2S/c30-26-3-1-2-23(14-26)29(34)33-16-25(28(17-33)24-10-13-36-20-24)15-32-11-8-22(9-12-32)19-35-18-21-4-6-27(31)7-5-21/h1-7,10,13-14,20,22,25,28H,8-9,11-12,15-19H2.
What are the key properties of (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 527.11 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 20694464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).