About [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine
[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine (PubChem CID 129185770) has the molecular formula C34H32ClF3N4O
and a molecular weight of 605.10 g/mol. Its IUPAC name is [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine.
Molecular Properties
| Compound Name | [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine |
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| PubChem CID | 129185770 |
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| Molecular Formula | C34H32ClF3N4O |
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| Molecular Weight | 605.10 g/mol |
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| Exact Mass | 604.22 |
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| IUPAC Name | [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine |
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| SMILES | NCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1 |
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| InChI | InChI=1S/C34H32ClF3N4O/c35-32-7-2-1-5-27(32)22-41-16-14-40(15-17-41)21-25-8-13-33-30(19-25)31(23-42(33)28-6-3-4-24(18-28)20-39)26-9-11-29(12-10-26)43-34(36,37)38/h1-13,18-19,23H,14-17,20-22,39H2 |
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| InChIKey | JUUAKAPADMUCEN-UHFFFAOYSA-N |
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| XLogP | 7.63 |
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| TPSA | 46.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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 | 605.10 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
The IUPAC name of [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine (CID 129185770) is [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine.
What is the SMILES notation for [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
The canonical SMILES for [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine is NCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1.
What is the InChIKey of [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
The InChIKey is JUUAKAPADMUCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N4O/c35-32-7-2-1-5-27(32)22-41-16-14-40(15-17-41)21-25-8-13-33-30(19-25)31(23-42(33)28-6-3-4-24(18-28)20-39)26-9-11-29(12-10-26)43-34(36,37)38/h1-13,18-19,23H,14-17,20-22,39H2.
What are the key properties of [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
[3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine has a molecular weight of 605.10 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine is sourced from PubChem (CID 129185770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).