About (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
(3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (PubChem CID 54584058) has the molecular formula C35H38F2N4O
and a molecular weight of 568.71 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone |
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| PubChem CID | 54584058 |
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| Molecular Formula | C35H38F2N4O |
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| Molecular Weight | 568.71 g/mol |
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| Exact Mass | 568.30 |
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| IUPAC Name | (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone |
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| SMILES | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(F)c(F)c2)CC1 |
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| InChI | InChI=1S/C35H38F2N4O/c1-24-38-32-9-5-6-10-33(32)41(24)29-22-27-12-13-28(23-29)40(27)20-17-35(26-7-3-2-4-8-26)15-18-39(19-16-35)34(42)25-11-14-30(36)31(37)21-25/h2-11,14,21,27-29H,12-13,15-20,22-23H2,1H3 |
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| InChIKey | IYGVPYIYKUYUKP-UHFFFAOYSA-N |
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| XLogP | 7.06 |
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| TPSA | 41.37 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.71 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 54584058) is (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The InChIKey is IYGVPYIYKUYUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N4O/c1-24-38-32-9-5-6-10-33(32)41(24)29-22-27-12-13-28(23-29)40(27)20-17-35(26-7-3-2-4-8-26)15-18-39(19-16-35)34(42)25-11-14-30(36)31(37)21-25/h2-11,14,21,27-29H,12-13,15-20,22-23H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone has a molecular weight of 568.71 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 54584058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).