About 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid
4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid (PubChem CID 71521525) has the molecular formula C28H28F6N2O2
and a molecular weight of 538.53 g/mol. Its IUPAC name is 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid |
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| PubChem CID | 71521525 |
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| Molecular Formula | C28H28F6N2O2 |
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| Molecular Weight | 538.53 g/mol |
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| Exact Mass | 538.21 |
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| IUPAC Name | 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid |
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| SMILES | Cc1ccc(CNCCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C28H28F6N2O2/c1-19-3-5-20(6-4-19)16-35-11-2-12-36(17-21-7-9-23(10-8-21)26(37)38)18-22-13-24(27(29,30)31)15-25(14-22)28(32,33)34/h3-10,13-15,35H,2,11-12,16-18H2,1H3,(H,37,38) |
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| InChIKey | TVEWCMSSGBBIIK-UHFFFAOYSA-N |
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| XLogP | 6.91 |
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| TPSA | 52.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.53 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid (CID 71521525) is 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid is Cc1ccc(CNCCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The InChIKey is TVEWCMSSGBBIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N2O2/c1-19-3-5-20(6-4-19)16-35-11-2-12-36(17-21-7-9-23(10-8-21)26(37)38)18-22-13-24(27(29,30)31)15-25(14-22)28(32,33)34/h3-10,13-15,35H,2,11-12,16-18H2,1H3,(H,37,38).
What are the key properties of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid has a molecular weight of 538.53 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 71521525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).