About (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane
(2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 18391368) has the molecular formula C30H27F6N5O
and a molecular weight of 587.57 g/mol. Its IUPAC name is (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane.
Molecular Properties
| Compound Name | (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane |
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| PubChem CID | 18391368 |
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| Molecular Formula | C30H27F6N5O |
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| Molecular Weight | 587.57 g/mol |
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| Exact Mass | 587.21 |
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| IUPAC Name | (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane |
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| SMILES | FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(-n2nnnc2C(F)(F)F)c1 |
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| InChI | InChI=1S/C30H27F6N5O/c31-29(32,33)23-15-19(16-24(17-23)41-28(30(34,35)36)37-38-39-41)18-42-27-22-11-13-40(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27-/m0/s1 |
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| InChIKey | OMMKKCVPYAKNSS-SVBPBHIXSA-N |
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| XLogP | 6.51 |
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| TPSA | 56.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 587.57 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane (CID 18391368) is (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(-n2nnnc2C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is OMMKKCVPYAKNSS-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H27F6N5O/c31-29(32,33)23-15-19(16-24(17-23)41-28(30(34,35)36)37-38-39-41)18-42-27-22-11-13-40(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27-/m0/s1.
What are the key properties of (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
(2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 587.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 18391368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).