About [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate (PubChem CID 129231811) has the molecular formula C29H36F3N3O2
and a molecular weight of 515.62 g/mol. Its IUPAC name is [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate.
Molecular Properties
| Compound Name | [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate |
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| PubChem CID | 129231811 |
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| Molecular Formula | C29H36F3N3O2 |
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| Molecular Weight | 515.62 g/mol |
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| Exact Mass | 515.28 |
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| IUPAC Name | [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate |
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| SMILES | CC1CCC(C(C)C)[C@H](OC(=O)[C@@H](C)n2c(-c3ccc(N(C)C)c(C(F)(F)F)c3)nc3ccccc32)C1 |
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| InChI | InChI=1S/C29H36F3N3O2/c1-17(2)21-13-11-18(3)15-26(21)37-28(36)19(4)35-25-10-8-7-9-23(25)33-27(35)20-12-14-24(34(5)6)22(16-20)29(30,31)32/h7-10,12,14,16-19,21,26H,11,13,15H2,1-6H3/t18?,19-,21?,26-/m1/s1 |
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| InChIKey | DHTMNSFPCZAAIB-FAEDYGLXSA-N |
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| XLogP | 7.35 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.62 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate?
The IUPAC name of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate (CID 129231811) is [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate?
The canonical SMILES for [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate is CC1CCC(C(C)C)[C@H](OC(=O)[C@@H](C)n2c(-c3ccc(N(C)C)c(C(F)(F)F)c3)nc3ccccc32)C1.
What is the InChIKey of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate?
The InChIKey is DHTMNSFPCZAAIB-FAEDYGLXSA-N. The full InChI is InChI=1S/C29H36F3N3O2/c1-17(2)21-13-11-18(3)15-26(21)37-28(36)19(4)35-25-10-8-7-9-23(25)33-27(35)20-12-14-24(34(5)6)22(16-20)29(30,31)32/h7-10,12,14,16-19,21,26H,11,13,15H2,1-6H3/t18?,19-,21?,26-/m1/s1.
What are the key properties of [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate?
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate has a molecular weight of 515.62 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 129231811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).