tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C155H152Cl5F12N21O9 — CID 160528806

About tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 160528806) has the molecular formula C155H152Cl5F12N21O9 and a molecular weight of 2858.30 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• PubChem CID: 160528806
• Molecular Formula: C155H152Cl5F12N21O9
• Molecular Weight: 2858.30 g/mol
• Exact Mass: 2854.03
• IUPAC Name: tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• SMILES: CCc1nc2ccc(C(O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.CCc1nc2ccc(C(O)(c3cnc(C)n3C)C3CCOCC3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.Cc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C36H36ClN3O2.C31H34ClF2N5O3.C31H34ClF2N3O2.C29H21ClF6N4O.C28H27ClF2N6O/c1-3-33-31(23-26-11-14-30(15-12-26)40-19-7-8-20-40)35(37)32-24-29(13-16-34(32)38-33)36(42,27-9-5-4-6-10-27)28-17-21-39(22-18-28)25(2)41;1-18-23(13-19-7-9-20(10-8-19)30(5,33)34)27(32)24-14-21(11-12-25(24)36-18)31(41,26-15-35-37-38(26)6)22-16-39(17-22)28(40)42-29(2,3)4;1-5-26-24(16-20-6-8-21(9-7-20)30(3,33)34)29(32)25-17-23(10-11-27(25)36-26)31(38,22-12-14-39-15-13-22)28-18-35-19(2)37(28)4;1-16-21(11-17-3-5-18(6-4-17)28(31,32)33)26(30)22-12-19(7-8-23(22)39-16)27(41,25-14-37-15-40(25)2)20-9-10-38-24(13-20)29(34,35)36;1-16-21(12-18-6-8-19(9-7-18)27(3,30)31)26(29)22-13-20(10-11-23(22)34-16)28(38,25-15-33-35-37(25)5)24-14-32-17(2)36(24)4/h4-16,19-20,24,28,42H,3,17-18,21-23H2,1-2H3;7-12,14-15,22,41H,13,16-17H2,1-6H3;6-11,17-18,22,38H,5,12-16H2,1-4H3;3-10,12-15,41H,11H2,1-2H3;6-11,13-15,38H,12H2,1-5H3
• InChIKey: QVGJXRSWYPLZRY-UHFFFAOYSA-N
• XLogP: 32.91
• TPSA: 357.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2858.30
LogP ≤ 5	32.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The IUPAC name of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 160528806) is tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

What is the SMILES notation for tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The canonical SMILES for tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is CCc1nc2ccc(C(O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.CCc1nc2ccc(C(O)(c3cnc(C)n3C)C3CCOCC3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.Cc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.

What is the InChIKey of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The InChIKey is QVGJXRSWYPLZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN3O2.C31H34ClF2N5O3.C31H34ClF2N3O2.C29H21ClF6N4O.C28H27ClF2N6O/c1-3-33-31(23-26-11-14-30(15-12-26)40-19-7-8-20-40)35(37)32-24-29(13-16-34(32)38-33)36(42,27-9-5-4-6-10-27)28-17-21-39(22-18-28)25(2)41;1-18-23(13-19-7-9-20(10-8-19)30(5,33)34)27(32)24-14-21(11-12-25(24)36-18)31(41,26-15-35-37-38(26)6)22-16-39(17-22)28(40)42-29(2,3)4;1-5-26-24(16-20-6-8-21(9-7-20)30(3,33)34)29(32)25-17-23(10-11-27(25)36-26)31(38,22-12-14-39-15-13-22)28-18-35-19(2)37(28)4;1-16-21(11-17-3-5-18(6-4-17)28(31,32)33)26(30)22-12-19(7-8-23(22)39-16)27(41,25-14-37-15-40(25)2)20-9-10-38-24(13-20)29(34,35)36;1-16-21(12-18-6-8-19(9-7-18)27(3,30)31)26(29)22-13-20(10-11-23(22)34-16)28(38,25-15-33-35-37(25)5)24-14-32-17(2)36(24)4/h4-16,19-20,24,28,42H,3,17-18,21-23H2,1-2H3;7-12,14-15,22,41H,13,16-17H2,1-6H3;6-11,17-18,22,38H,5,12-16H2,1-4H3;3-10,12-15,41H,11H2,1-2H3;6-11,13-15,38H,12H2,1-5H3.

What are the key properties of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 2858.30 g/mol, XLogP of 32.91, 31 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-ethyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 160528806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).