About tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate (PubChem CID 172633289) has the molecular formula C26H27F3N6O3
and a molecular weight of 528.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate |
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| PubChem CID | 172633289 |
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| Molecular Formula | C26H27F3N6O3 |
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| Molecular Weight | 528.54 g/mol |
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| Exact Mass | 528.21 |
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| IUPAC Name | tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCCCNC(=O)c1ccc2[nH]nc(-c3ncc(-c4ccc(C(F)(F)F)cc4)[nH]3)c2c1 |
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| InChI | InChI=1S/C26H27F3N6O3/c1-25(2,3)38-24(37)31-12-4-11-30-23(36)16-7-10-19-18(13-16)21(35-34-19)22-32-14-20(33-22)15-5-8-17(9-6-15)26(27,28)29/h5-10,13-14H,4,11-12H2,1-3H3,(H,30,36)(H,31,37)(H,32,33)(H,34,35) |
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| InChIKey | NCDVPZSKUJUBIN-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 124.79 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 528.54 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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 tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate (CID 172633289) is tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1ccc2[nH]nc(-c3ncc(-c4ccc(C(F)(F)F)cc4)[nH]3)c2c1.
What is the InChIKey of tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
The InChIKey is NCDVPZSKUJUBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-25(2,3)38-24(37)31-12-4-11-30-23(36)16-7-10-19-18(13-16)21(35-34-19)22-32-14-20(33-22)15-5-8-17(9-6-15)26(27,28)29/h5-10,13-14H,4,11-12H2,1-3H3,(H,30,36)(H,31,37)(H,32,33)(H,34,35).
What are the key properties of tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate has a molecular weight of 528.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 172633289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).