About [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine
[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine (PubChem CID 129185858) has the molecular formula C33H31ClF3N5O
and a molecular weight of 606.09 g/mol. Its IUPAC name is [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine.
Molecular Properties
| Compound Name | [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine |
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| PubChem CID | 129185858 |
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| Molecular Formula | C33H31ClF3N5O |
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| Molecular Weight | 606.09 g/mol |
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| Exact Mass | 605.22 |
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| IUPAC Name | [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine |
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| SMILES | NCc1cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)ccn1 |
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| InChI | InChI=1S/C33H31ClF3N5O/c34-31-4-2-1-3-25(31)21-41-15-13-40(14-16-41)20-23-5-10-32-29(17-23)30(22-42(32)27-11-12-39-26(18-27)19-38)24-6-8-28(9-7-24)43-33(35,36)37/h1-12,17-18,22H,13-16,19-21,38H2 |
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| InChIKey | VGSMUHISHXCIGJ-UHFFFAOYSA-N |
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| XLogP | 7.02 |
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| TPSA | 59.55 Ų |
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| H-Bond Donors | 1 |
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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 | 606.09 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?
The IUPAC name of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine (CID 129185858) is [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?
The canonical SMILES for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine is NCc1cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)ccn1.
What is the InChIKey of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?
The InChIKey is VGSMUHISHXCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O/c34-31-4-2-1-3-25(31)21-41-15-13-40(14-16-41)20-23-5-10-32-29(17-23)30(22-42(32)27-11-12-39-26(18-27)19-38)24-6-8-28(9-7-24)43-33(35,36)37/h1-12,17-18,22H,13-16,19-21,38H2.
What are the key properties of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?
[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine has a molecular weight of 606.09 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 129185858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).