About [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
[5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (PubChem CID 146259924) has the molecular formula C55H41ClF6N8O3
and a molecular weight of 1011.43 g/mol. Its IUPAC name is [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol.
Molecular Properties
| Compound Name | [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol |
|---|
| PubChem CID | 146259924 |
|---|
| Molecular Formula | C55H41ClF6N8O3 |
|---|
| Molecular Weight | 1011.43 g/mol |
|---|
| Exact Mass | 1010.29 |
|---|
| IUPAC Name | [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol |
|---|
| SMILES | COc1c(Cc2ccccc2)c(C(F)(F)F)nc2ccc(C(O)(c3ccc(Cn4cncc4C(O)(c4ccc5nc(C(F)(F)F)c(Cc6ccccc6)c(Cl)c5c4)c4ccccn4)cn3)c3cncn3C)cc12 |
|---|
| InChI | InChI=1S/C55H41ClF6N8O3/c1-69-31-63-28-46(69)52(71,37-18-20-43-39(26-37)49(73-2)41(51(68-43)55(60,61)62)24-34-13-7-4-8-14-34)45-21-16-35(27-66-45)30-70-32-64-29-47(70)53(72,44-15-9-10-22-65-44)36-17-19-42-38(25-36)48(56)40(50(67-42)54(57,58)59)23-33-11-5-3-6-12-33/h3-22,25-29,31-32,71-72H,23-24,30H2,1-2H3 |
|---|
| InChIKey | FQYPDJLMTZHENE-UHFFFAOYSA-N |
|---|
| XLogP | 11.00 |
|---|
| TPSA | 136.89 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 73 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1011.43 |
| LogP ≤ 5 | 11.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (CID 146259924) is [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is COc1c(Cc2ccccc2)c(C(F)(F)F)nc2ccc(C(O)(c3ccc(Cn4cncc4C(O)(c4ccc5nc(C(F)(F)F)c(Cc6ccccc6)c(Cl)c5c4)c4ccccn4)cn3)c3cncn3C)cc12.
What is the InChIKey of [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is FQYPDJLMTZHENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41ClF6N8O3/c1-69-31-63-28-46(69)52(71,37-18-20-43-39(26-37)49(73-2)41(51(68-43)55(60,61)62)24-34-13-7-4-8-14-34)45-21-16-35(27-66-45)30-70-32-64-29-47(70)53(72,44-15-9-10-22-65-44)36-17-19-42-38(25-36)48(56)40(50(67-42)54(57,58)59)23-33-11-5-3-6-12-33/h3-22,25-29,31-32,71-72H,23-24,30H2,1-2H3.
What are the key properties of [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
[5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 1011.43 g/mol, XLogP of 11.00, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]-2-pyridinyl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 146259924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).