About (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
(3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 57275898) has the molecular formula C27H24Cl2FN3OS
and a molecular weight of 528.48 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone |
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| PubChem CID | 57275898 |
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| Molecular Formula | C27H24Cl2FN3OS |
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| Molecular Weight | 528.48 g/mol |
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| Exact Mass | 527.10 |
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| IUPAC Name | (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone |
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| SMILES | O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CC2(Cc3cccc(-c4cccs4)n3)C=CC=N2)CC1 |
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| InChI | InChI=1S/C27H24Cl2FN3OS/c28-21-8-7-19(16-22(21)29)25(34)33-13-10-26(30,11-14-33)18-27(9-3-12-31-27)17-20-4-1-5-23(32-20)24-6-2-15-35-24/h1-9,12,15-16H,10-11,13-14,17-18H2 |
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| InChIKey | ZJJCHDUVUIFLIV-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 45.56 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.48 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone (CID 57275898) is (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CC2(Cc3cccc(-c4cccs4)n3)C=CC=N2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is ZJJCHDUVUIFLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN3OS/c28-21-8-7-19(16-22(21)29)25(34)33-13-10-26(30,11-14-33)18-27(9-3-12-31-27)17-20-4-1-5-23(32-20)24-6-2-15-35-24/h1-9,12,15-16H,10-11,13-14,17-18H2.
What are the key properties of (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 528.48 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-fluoro-4-[[2-[(6-thiophen-2-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 57275898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).