About [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol
[1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol (PubChem CID 129193745) has the molecular formula C34H39F3N2O2
and a molecular weight of 564.69 g/mol. Its IUPAC name is [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol |
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| PubChem CID | 129193745 |
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| Molecular Formula | C34H39F3N2O2 |
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| Molecular Weight | 564.69 g/mol |
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| Exact Mass | 564.30 |
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| IUPAC Name | [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol |
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| SMILES | CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC(CO)(Cc4cccc(C)c4)CC3)ccc21 |
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| InChI | InChI=1S/C34H39F3N2O2/c1-3-4-16-39-23-31(28-9-11-29(12-10-28)41-34(35,36)37)30-20-27(8-13-32(30)39)22-38-17-14-33(24-40,15-18-38)21-26-7-5-6-25(2)19-26/h5-13,19-20,23,40H,3-4,14-18,21-22,24H2,1-2H3 |
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| InChIKey | LXIQWILGTRGGPT-UHFFFAOYSA-N |
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| XLogP | 8.13 |
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| TPSA | 37.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 564.69 |
| LogP ≤ 5 | 8.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol (CID 129193745) is [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC(CO)(Cc4cccc(C)c4)CC3)ccc21.
What is the InChIKey of [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol?
The InChIKey is LXIQWILGTRGGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N2O2/c1-3-4-16-39-23-31(28-9-11-29(12-10-28)41-34(35,36)37)30-20-27(8-13-32(30)39)22-38-17-14-33(24-40,15-18-38)21-26-7-5-6-25(2)19-26/h5-13,19-20,23,40H,3-4,14-18,21-22,24H2,1-2H3.
What are the key properties of [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol?
[1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol has a molecular weight of 564.69 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 129193745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).