About [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone
[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone (PubChem CID 143013282) has the molecular formula C25H31F3N4O2
and a molecular weight of 476.54 g/mol. Its IUPAC name is [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone.
Molecular Properties
| Compound Name | [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone |
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| PubChem CID | 143013282 |
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| Molecular Formula | C25H31F3N4O2 |
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| Molecular Weight | 476.54 g/mol |
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| Exact Mass | 476.24 |
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| IUPAC Name | [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone |
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| SMILES | CNc1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(C)(F)F)c(F)c3)CC2)c1 |
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| InChI | InChI=1S/C25H31F3N4O2/c1-25(27,28)21-7-6-18(15-22(21)26)30-10-12-31(13-11-30)24(34)20-14-17(29-2)5-8-23(20)32-9-3-4-19(33)16-32/h5-8,14-15,19,29,33H,3-4,9-13,16H2,1-2H3 |
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| InChIKey | WOLBRDGNCPNDGP-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 59.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.54 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
The IUPAC name of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone (CID 143013282) is [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone.
What is the SMILES notation for [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
The canonical SMILES for [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone is CNc1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(C)(F)F)c(F)c3)CC2)c1.
What is the InChIKey of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
The InChIKey is WOLBRDGNCPNDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-25(27,28)21-7-6-18(15-22(21)26)30-10-12-31(13-11-30)24(34)20-14-17(29-2)5-8-23(20)32-9-3-4-19(33)16-32/h5-8,14-15,19,29,33H,3-4,9-13,16H2,1-2H3.
What are the key properties of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone has a molecular weight of 476.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone is sourced from PubChem (CID 143013282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).