About (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
(2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 139505115) has the molecular formula C26H21F2N5O4
and a molecular weight of 505.48 g/mol. Its IUPAC name is (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.
Molecular Properties
| Compound Name | (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol |
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| PubChem CID | 139505115 |
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| Molecular Formula | C26H21F2N5O4 |
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| Molecular Weight | 505.48 g/mol |
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| Exact Mass | 505.16 |
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| IUPAC Name | (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol |
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| SMILES | OC[C@H]1OCC(Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(F)cc3[nH]2)C1O |
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| InChI | InChI=1S/C26H21F2N5O4/c27-18-11-19-24(31-26(30-19)37-21-13-36-20(12-34)25(21)35)23(28)22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-29-32-33/h1-11,20-21,25,34-35H,12-13H2,(H,30,31)/t20-,21?,25?/m1/s1 |
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| InChIKey | VNVBJBICDFTHKT-JMOWIOHXSA-N |
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| XLogP | 3.26 |
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| TPSA | 118.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.48 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (CID 139505115) is (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1OCC(Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(F)cc3[nH]2)C1O.
What is the InChIKey of (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VNVBJBICDFTHKT-JMOWIOHXSA-N. The full InChI is InChI=1S/C26H21F2N5O4/c27-18-11-19-24(31-26(30-19)37-21-13-36-20(12-34)25(21)35)23(28)22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-29-32-33/h1-11,20-21,25,34-35H,12-13H2,(H,30,31)/t20-,21?,25?/m1/s1.
What are the key properties of (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
(2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 505.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 139505115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).