1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol
C124H112Cl4F7N19O7S — CID 159591721
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol
SMILESCC(=O)N1CCC(C(O)(c2ccccc2)c2ccc3nc(C)c(Cc4ccc(C(C)(F)F)cc4)c(Cl)c3c2)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2ccnc2)cc1.COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.Cc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C33H33ClF2N2O2.C31H28ClN7O2.C30H24ClF5N4O.C30H27ClN6O2S/c1-21-28(19-23-9-11-24(12-10-23)32(3,35)36)31(34)29-20-27(13-14-30(29)37-21)33(40,25-7-5-4-6-8-25)26-15-17-38(18-16-26)22(2)39;1-19-5-11-26(20(2)35-19)31(40,28-17-34-37-38(28)3)22-8-12-27-24(16-22)29(32)25(30(36-27)41-4)15-21-6-9-23(10-7-21)39-14-13-33-18-39;1-17-22(12-18-4-6-19(7-5-18)28(2,32)33)27(31)23-13-20(8-10-24(23)39-17)29(41,26-15-37-16-40(26)3)21-9-11-25(38-14-21)30(34,35)36;1-18-28(40-19(2)33-18)30(38,26-17-32-35-36(26)3)21-9-12-25-23(16-21)27(31)24(29(34-25)39-4)15-20-7-10-22(11-8-20)37-13-5-6-14-37/h4-14,20,26,40H,15-19H2,1-3H3;5-14,16-18,40H,15H2,1-4H3;4-11,13-16,41H,12H2,1-3H3;5-14,16-17,38H,15H2,1-4H3
InChIKeyMKIDLRQATOIIRP-UHFFFAOYSA-N
MW2287.25 g/mol
LogP25.59
Rot. Bonds26
About 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol
1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 159591721) has the molecular formula C124H112Cl4F7N19O7S and a molecular weight of 2287.25 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol.
Molecular Properties
| Compound Name | 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol |
|---|---|
| PubChem CID | 159591721 |
| Molecular Formula | C124H112Cl4F7N19O7S |
| Molecular Weight | 2287.25 g/mol |
| Exact Mass | 2283.74 |
| IUPAC Name | 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol |
| SMILES | CC(=O)N1CCC(C(O)(c2ccccc2)c2ccc3nc(C)c(Cc4ccc(C(C)(F)F)cc4)c(Cl)c3c2)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2ccnc2)cc1.COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.Cc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1 |
| InChI | InChI=1S/C33H33ClF2N2O2.C31H28ClN7O2.C30H24ClF5N4O.C30H27ClN6O2S/c1-21-28(19-23-9-11-24(12-10-23)32(3,35)36)31(34)29-20-27(13-14-30(29)37-21)33(40,25-7-5-4-6-8-25)26-15-17-38(18-16-26)22(2)39;1-19-5-11-26(20(2)35-19)31(40,28-17-34-37-38(28)3)22-8-12-27-24(16-22)29(32)25(30(36-27)41-4)15-21-6-9-23(10-7-21)39-14-13-33-18-39;1-17-22(12-18-4-6-19(7-5-18)28(2,32)33)27(31)23-13-20(8-10-24(23)39-17)29(41,26-15-37-16-40(26)3)21-9-11-25(38-14-21)30(34,35)36;1-18-28(40-19(2)33-18)30(38,26-17-32-35-36(26)3)21-9-12-25-23(16-21)27(31)24(29(34-25)39-4)15-20-7-10-22(11-8-20)37-13-5-6-14-37/h4-14,20,26,40H,15-19H2,1-3H3;5-14,16-18,40H,15H2,1-4H3;4-11,13-16,41H,12H2,1-3H3;5-14,16-17,38H,15H2,1-4H3 |
| InChIKey | MKIDLRQATOIIRP-UHFFFAOYSA-N |
| XLogP | 25.59 |
| TPSA | 311.91 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2287.25 |
| LogP ≤ 5 | 25.59 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol (CID 159591721) is 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol is CC(=O)N1CCC(C(O)(c2ccccc2)c2ccc3nc(C)c(Cc4ccc(C(C)(F)F)cc4)c(Cl)c3c2)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2ccnc2)cc1.COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.Cc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.
What is the InChIKey of 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is MKIDLRQATOIIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N2O2.C31H28ClN7O2.C30H24ClF5N4O.C30H27ClN6O2S/c1-21-28(19-23-9-11-24(12-10-23)32(3,35)36)31(34)29-20-27(13-14-30(29)37-21)33(40,25-7-5-4-6-8-25)26-15-17-38(18-16-26)22(2)39;1-19-5-11-26(20(2)35-19)31(40,28-17-34-37-38(28)3)22-8-12-27-24(16-22)29(32)25(30(36-27)41-4)15-21-6-9-23(10-7-21)39-14-13-33-18-39;1-17-22(12-18-4-6-19(7-5-18)28(2,32)33)27(31)23-13-20(8-10-24(23)39-17)29(41,26-15-37-16-40(26)3)21-9-11-25(38-14-21)30(34,35)36;1-18-28(40-19(2)33-18)30(38,26-17-32-35-36(26)3)21-9-12-25-23(16-21)27(31)24(29(34-25)39-4)15-20-7-10-22(11-8-20)37-13-5-6-14-37/h4-14,20,26,40H,15-19H2,1-3H3;5-14,16-18,40H,15H2,1-4H3;4-11,13-16,41H,12H2,1-3H3;5-14,16-17,38H,15H2,1-4H3.
What are the key properties of 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?
1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 2287.25 g/mol, XLogP of 25.59, 26 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 159591721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159591721 — identifiers, structure, computed properties (public domain)
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