About tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate
tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate (PubChem CID 134459835) has the molecular formula C27H32F3N5O4
and a molecular weight of 547.58 g/mol. Its IUPAC name is tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate |
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| PubChem CID | 134459835 |
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| Molecular Formula | C27H32F3N5O4 |
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| Molecular Weight | 547.58 g/mol |
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| Exact Mass | 547.24 |
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| IUPAC Name | tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate |
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| SMILES | COC(O)c1cccc(Nc2nc3cc(C#N)c(C(F)(F)F)cc3n2CCCCCNC(=O)OC(C)(C)C)c1 |
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| InChI | InChI=1S/C27H32F3N5O4/c1-26(2,3)39-25(37)32-11-6-5-7-12-35-22-15-20(27(28,29)30)18(16-31)14-21(22)34-24(35)33-19-10-8-9-17(13-19)23(36)38-4/h8-10,13-15,23,36H,5-7,11-12H2,1-4H3,(H,32,37)(H,33,34) |
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| InChIKey | BJIQTIOGAOOUGX-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 121.43 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.58 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate (CID 134459835) is tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate is COC(O)c1cccc(Nc2nc3cc(C#N)c(C(F)(F)F)cc3n2CCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?
The InChIKey is BJIQTIOGAOOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-26(2,3)39-25(37)32-11-6-5-7-12-35-22-15-20(27(28,29)30)18(16-31)14-21(22)34-24(35)33-19-10-8-9-17(13-19)23(36)38-4/h8-10,13-15,23,36H,5-7,11-12H2,1-4H3,(H,32,37)(H,33,34).
What are the key properties of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?
tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate has a molecular weight of 547.58 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate is sourced from PubChem (CID 134459835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).