About N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688366) has the molecular formula C23H23F3N4O5
and a molecular weight of 495.47 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 126688366 |
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| Molecular Formula | C23H23F3N4O5 |
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| Molecular Weight | 495.47 g/mol |
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| Exact Mass | 495.18 |
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| IUPAC Name | N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
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| SMILES | [2H]C([2H])([2H])Oc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO |
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| InChI | InChI=1S/C23H23F3N4O5/c1-34-19-12-17-16(11-18(19)29-7-9-35-13-20(29)32)27-22(30(17)6-3-8-31)28-21(33)14-4-2-5-15(10-14)23(24,25)26/h2,4-5,10-12,31H,3,6-9,13H2,1H3,(H,27,28,33)/i1D3 |
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| InChIKey | MWVIBGWZGQUAHC-FIBGUPNXSA-N |
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| XLogP | 3.06 |
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| TPSA | 105.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 495.47 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688366) is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is [2H]C([2H])([2H])Oc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO.
What is the InChIKey of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is MWVIBGWZGQUAHC-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c1-34-19-12-17-16(11-18(19)29-7-9-35-13-20(29)32)27-22(30(17)6-3-8-31)28-21(33)14-4-2-5-15(10-14)23(24,25)26/h2,4-5,10-12,31H,3,6-9,13H2,1H3,(H,27,28,33)/i1D3.
What are the key properties of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 495.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-(trideuteriomethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).