About [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129185745) has the molecular formula C33H37ClF3N5O
and a molecular weight of 612.14 g/mol. Its IUPAC name is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
Molecular Properties
| Compound Name | [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine |
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| PubChem CID | 129185745 |
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| Molecular Formula | C33H37ClF3N5O |
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| Molecular Weight | 612.14 g/mol |
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| Exact Mass | 611.26 |
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| IUPAC Name | [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine |
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| SMILES | NCc1cc(OC(F)(F)F)ccc1-c1cn(C2CCNCC2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12 |
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| InChI | InChI=1S/C33H37ClF3N5O/c34-31-4-2-1-3-24(31)21-41-15-13-40(14-16-41)20-23-5-8-32-29(17-23)30(22-42(32)26-9-11-39-12-10-26)28-7-6-27(18-25(28)19-38)43-33(35,36)37/h1-8,17-18,22,26,39H,9-16,19-21,38H2 |
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| InChIKey | QHPCPUSNSSMDSB-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 58.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.14 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129185745) is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is NCc1cc(OC(F)(F)F)ccc1-c1cn(C2CCNCC2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12.
What is the InChIKey of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is QHPCPUSNSSMDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N5O/c34-31-4-2-1-3-24(31)21-41-15-13-40(14-16-41)20-23-5-8-32-29(17-23)30(22-42(32)26-9-11-39-12-10-26)28-7-6-27(18-25(28)19-38)43-33(35,36)37/h1-8,17-18,22,26,39H,9-16,19-21,38H2.
What are the key properties of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 612.14 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129185745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).