[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile

C130H129Cl3F12N26O11 — CID 157115709

About [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile

[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile (PubChem CID 157115709) has the molecular formula C130H129Cl3F12N26O11 and a molecular weight of 2565.97 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile
• PubChem CID: 157115709
• Molecular Formula: C130H129Cl3F12N26O11
• Molecular Weight: 2565.97 g/mol
• Exact Mass: 2562.92
• IUPAC Name: [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile
• SMILES: CCOc1c(OC)nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c1C#N.CC[C@@H](NCc1c(OC)nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c1Cl)C(F)(F)F.COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1OCC1CC1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCC1CCC(C(F)(F)F)CC1.Cc1nc2ccc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c(Cl)c1CC(F)(F)F
• InChI: InChI=1S/C30H36ClF3N6O2.C26H30ClF3N6O2.C26H22F3N5O3.C24H18ClF3N4O.C24H23N5O3/c1-17-36-15-25(39(17)3)29(41,26-16-37-18(2)40(26)4)21-10-11-24-22(12-21)27(31)23(28(38-24)42-5)14-35-13-19-6-8-20(9-7-19)30(32,33)34;1-7-20(26(28,29)30)33-11-18-23(27)17-10-16(8-9-19(17)34-24(18)38-6)25(37,21-12-31-14(2)35(21)4)22-13-32-15(3)36(22)5;1-34-14-31-12-22(34)25(35,17-7-8-32-21(10-17)26(27,28)29)16-5-6-20-18(9-16)19(11-30)23(24(33-20)36-2)37-13-15-3-4-15;1-14-19(10-23(26,27)28)22(25)18-9-17(7-8-20(18)31-14)24(33,21-12-30-13-32(21)2)16-5-3-15(11-29)4-6-16;1-5-32-22-19(11-25)18-10-16(8-9-20(18)28-23(22)31-4)24(30,21-13-26-14-29(21)3)17-7-6-15(2)27-12-17/h10-12,15-16,19-20,35,41H,6-9,13-14H2,1-5H3;8-10,12-13,20,33,37H,7,11H2,1-6H3;5-10,12,14-15,35H,3-4,13H2,1-2H3;3-9,12-13,33H,10H2,1-2H3;6-10,12-14,30H,5H2,1-4H3/t;20-;;;/m.1.../s1
• InChIKey: AHJLJCJPWBSRRJ-NVQHNAJRSA-N
• XLogP: 23.18
• TPSA: 466.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2565.97
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile?

The IUPAC name of [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile (CID 157115709) is [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile.

What is the SMILES notation for [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile?

The canonical SMILES for [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile is CCOc1c(OC)nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c1C#N.CC[C@@H](NCc1c(OC)nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c1Cl)C(F)(F)F.COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1OCC1CC1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCC1CCC(C(F)(F)F)CC1.Cc1nc2ccc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c(Cl)c1CC(F)(F)F.

What is the InChIKey of [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile?

The InChIKey is AHJLJCJPWBSRRJ-NVQHNAJRSA-N. The full InChI is InChI=1S/C30H36ClF3N6O2.C26H30ClF3N6O2.C26H22F3N5O3.C24H18ClF3N4O.C24H23N5O3/c1-17-36-15-25(39(17)3)29(41,26-16-37-18(2)40(26)4)21-10-11-24-22(12-21)27(31)23(28(38-24)42-5)14-35-13-19-6-8-20(9-7-19)30(32,33)34;1-7-20(26(28,29)30)33-11-18-23(27)17-10-16(8-9-19(17)34-24(18)38-6)25(37,21-12-31-14(2)35(21)4)22-13-32-15(3)36(22)5;1-34-14-31-12-22(34)25(35,17-7-8-32-21(10-17)26(27,28)29)16-5-6-20-18(9-16)19(11-30)23(24(33-20)36-2)37-13-15-3-4-15;1-14-19(10-23(26,27)28)22(25)18-9-17(7-8-20(18)31-14)24(33,21-12-30-13-32(21)2)16-5-3-15(11-29)4-6-16;1-5-32-22-19(11-25)18-10-16(8-9-20(18)28-23(22)31-4)24(30,21-13-26-14-29(21)3)17-7-6-15(2)27-12-17/h10-12,15-16,19-20,35,41H,6-9,13-14H2,1-5H3;8-10,12-13,20,33,37H,7,11H2,1-6H3;5-10,12,14-15,35H,3-4,13H2,1-2H3;3-9,12-13,33H,10H2,1-2H3;6-10,12-14,30H,5H2,1-4H3/t;20-;;;/m.1.../s1.

What are the key properties of [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile?

[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile has a molecular weight of 2565.97 g/mol, XLogP of 23.18, 33 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluorobutan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[[4-(trifluoromethyl)cyclohexyl]methylamino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;4-[[4-chloro-2-methyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile;3-(cyclopropylmethoxy)-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinoline-4-carbonitrile;3-ethoxy-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-4-carbonitrile is sourced from PubChem (CID 157115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).