tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

C141H130Cl4F14N28O12S — CID 158672188

About tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (PubChem CID 158672188) has the molecular formula C141H130Cl4F14N28O12S and a molecular weight of 2848.63 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
• PubChem CID: 158672188
• Molecular Formula: C141H130Cl4F14N28O12S
• Molecular Weight: 2848.63 g/mol
• Exact Mass: 2844.87
• IUPAC Name: tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
• SMILES: CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3oc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H36ClF2N5O3.C28H24F3N7O2.C27H24ClF3N6O2.C27H23ClF3N5O3.C27H23ClF3N5O2S/c1-7-25-23(14-19-8-10-20(11-9-19)31(5,34)35)28(33)24-15-21(12-13-26(24)37-25)32(42,27-16-36-38-39(27)6)22-17-40(18-22)29(41)43-30(2,3)4;1-16-33-14-24(37(16)2)27(39,25-15-34-36-38(25)3)19-9-10-23-20(12-19)22(13-32)21(26(35-23)40-4)11-17-5-7-18(8-6-17)28(29,30)31;1-15-32-13-22(36(15)2)26(38,23-14-33-35-37(23)3)18-9-10-21-19(12-18)24(28)20(25(34-21)39-4)11-16-5-7-17(8-6-16)27(29,30)31;2*1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h8-13,15-16,22,42H,7,14,17-18H2,1-6H3;5-10,12,14-15,39H,11H2,1-4H3;5-10,12-14,38H,11H2,1-4H3;2*5-10,12-13,37H,11H2,1-4H3
• InChIKey: IEBVETTXIUHMJC-UHFFFAOYSA-N
• XLogP: 27.04
• TPSA: 483.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2848.63
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?

The IUPAC name of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (CID 158672188) is tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.

What is the SMILES notation for tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?

The canonical SMILES for tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3oc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?

The InChIKey is IEBVETTXIUHMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF2N5O3.C28H24F3N7O2.C27H24ClF3N6O2.C27H23ClF3N5O3.C27H23ClF3N5O2S/c1-7-25-23(14-19-8-10-20(11-9-19)31(5,34)35)28(33)24-15-21(12-13-26(24)37-25)32(42,27-16-36-38-39(27)6)22-17-40(18-22)29(41)43-30(2,3)4;1-16-33-14-24(37(16)2)27(39,25-15-34-36-38(25)3)19-9-10-23-20(12-19)22(13-32)21(26(35-23)40-4)11-17-5-7-18(8-6-17)28(29,30)31;1-15-32-13-22(36(15)2)26(38,23-14-33-35-37(23)3)18-9-10-21-19(12-18)24(28)20(25(34-21)39-4)11-16-5-7-17(8-6-16)27(29,30)31;2*1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h8-13,15-16,22,42H,7,14,17-18H2,1-6H3;5-10,12,14-15,39H,11H2,1-4H3;5-10,12-14,38H,11H2,1-4H3;2*5-10,12-13,37H,11H2,1-4H3.

What are the key properties of tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?

tert-butyl 3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile has a molecular weight of 2848.63 g/mol, XLogP of 27.04, 31 rotatable bonds, 5 hydrogen bond donors, and 40 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-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 158672188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).