About [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129186032) has the molecular formula C34H39ClF3N5O
and a molecular weight of 626.17 g/mol. Its IUPAC name is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
Molecular Properties
| Compound Name | [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine |
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| PubChem CID | 129186032 |
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| Molecular Formula | C34H39ClF3N5O |
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| Molecular Weight | 626.17 g/mol |
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| Exact Mass | 625.28 |
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| IUPAC Name | [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine |
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| SMILES | NCc1cc(OC(F)(F)F)ccc1-c1cn(CC2CCNCC2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12 |
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| InChI | InChI=1S/C34H39ClF3N5O/c35-32-4-2-1-3-26(32)22-42-15-13-41(14-16-42)20-25-5-8-33-30(17-25)31(23-43(33)21-24-9-11-40-12-10-24)29-7-6-28(18-27(29)19-39)44-34(36,37)38/h1-8,17-18,23-24,40H,9-16,19-22,39H2 |
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| InChIKey | GIXXDBFRTVAOTP-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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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 | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.17 |
| LogP ≤ 5 | 6.64 |
| 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-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129186032) is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-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-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is NCc1cc(OC(F)(F)F)ccc1-c1cn(CC2CCNCC2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12.
What is the InChIKey of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is GIXXDBFRTVAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF3N5O/c35-32-4-2-1-3-26(32)22-42-15-13-41(14-16-42)20-25-5-8-33-30(17-25)31(23-43(33)21-24-9-11-40-12-10-24)29-7-6-28(18-27(29)19-39)44-34(36,37)38/h1-8,17-18,23-24,40H,9-16,19-22,39H2.
What are the key properties of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 626.17 g/mol, XLogP of 6.64, 9 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-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129186032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).