About 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol (PubChem CID 175037979) has the molecular formula C42H41F3N4O2
and a molecular weight of 690.81 g/mol. Its IUPAC name is 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol.
Molecular Properties
| Compound Name | 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol |
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| PubChem CID | 175037979 |
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| Molecular Formula | C42H41F3N4O2 |
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| Molecular Weight | 690.81 g/mol |
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| Exact Mass | 690.32 |
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| IUPAC Name | 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol |
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| SMILES | CC1CN(Cc2ccccc2)CCN1CC(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
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| InChI | InChI=1S/C42H41F3N4O2/c1-28-22-46(23-29-7-3-2-4-8-29)17-18-47(28)24-33(50)27-51-34(25-48-39-10-6-5-9-35(39)36-19-30(43)11-14-40(36)48)26-49-41-15-12-31(44)20-37(41)38-21-32(45)13-16-42(38)49/h2-16,19-21,28,33-34,50H,17-18,22-27H2,1H3 |
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| InChIKey | WWEPXUWRGRAXDA-UHFFFAOYSA-N |
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| XLogP | 7.97 |
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| TPSA | 45.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 690.81 |
| LogP ≤ 5 | 7.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
The IUPAC name of 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol (CID 175037979) is 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol.
What is the SMILES notation for 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
The canonical SMILES for 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol is CC1CN(Cc2ccccc2)CCN1CC(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
The InChIKey is WWEPXUWRGRAXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3N4O2/c1-28-22-46(23-29-7-3-2-4-8-29)17-18-47(28)24-33(50)27-51-34(25-48-39-10-6-5-9-35(39)36-19-30(43)11-14-40(36)48)26-49-41-15-12-31(44)20-37(41)38-21-32(45)13-16-42(38)49/h2-16,19-21,28,33-34,50H,17-18,22-27H2,1H3.
What are the key properties of 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol has a molecular weight of 690.81 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol is sourced from PubChem (CID 175037979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).