About N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 162671738) has the molecular formula C30H26F3N5O3S
and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 162671738 |
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| Molecular Formula | C30H26F3N5O3S |
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| Molecular Weight | 593.63 g/mol |
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| Exact Mass | 593.17 |
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| IUPAC Name | N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide |
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| SMILES | COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1 |
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| InChI | InChI=1S/C30H26F3N5O3S/c1-41-24-9-5-8-21(18-24)27-28(38-29(37-27)20-6-3-2-4-7-20)22-14-15-34-26(19-22)35-16-17-36-42(39,40)25-12-10-23(11-13-25)30(31,32)33/h2-15,18-19,36H,16-17H2,1H3,(H,34,35)(H,37,38) |
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| InChIKey | GDOQKZKXHLJEQH-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 109.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.63 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 162671738) is N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GDOQKZKXHLJEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3S/c1-41-24-9-5-8-21(18-24)27-28(38-29(37-27)20-6-3-2-4-7-20)22-14-15-34-26(19-22)35-16-17-36-42(39,40)25-12-10-23(11-13-25)30(31,32)33/h2-15,18-19,36H,16-17H2,1H3,(H,34,35)(H,37,38).
What are the key properties of N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 593.63 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162671738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).