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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile

C150H139Cl5F12N26O9 — CID 158163870

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile (PubChem CID 158163870) has the molecular formula C150H139Cl5F12N26O9 and a molecular weight of 2855.18 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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile.

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile
• PubChem CID: 158163870
• Molecular Formula: C150H139Cl5F12N26O9
• Molecular Weight: 2855.18 g/mol
• Exact Mass: 2850.95
• 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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile
• SMILES: CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(N)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1ccc(C(O)(c2ccc3nc(C#N)c(Cc4ccc(C(F)(F)F)cc4)c(C#N)c3c2)c2cnnn2C)c(C)n1
• InChI: InChI=1S/C32H36ClF2N5O3.C30H25Cl2F2N3O2.C30H22F3N7O.C29H26ClF3N6O.C29H30ClF2N5O2/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;1-29(33,34)19-6-4-18(5-7-19)14-24-27(32)23-15-21(10-13-25(23)36-28(24)39-3)30(38,26-16-35-17-37(26)2)20-8-11-22(31)12-9-20;1-17-4-10-25(18(2)37-17)29(41,28-16-36-39-40(28)3)21-9-11-26-23(13-21)24(14-34)22(27(15-35)38-26)12-19-5-7-20(8-6-19)30(31,32)33;1-16-5-11-23(17(2)36-16)28(34,25-15-35-38-39(25)3)20-10-12-24-21(14-20)26(30)22(27(37-24)40-4)13-18-6-8-19(9-7-18)29(31,32)33;1-5-24-22(12-18-6-8-19(9-7-18)28(3,31)32)27(30)23-13-20(10-11-25(23)34-24)29(39,26-14-33-35-36(26)4)21-15-37(16-21)17(2)38/h8-13,15-16,22,42H,7,14,17-18H2,1-6H3;4-13,15-17,38H,14H2,1-3H3;4-11,13,16,41H,12H2,1-3H3;5-12,14-15H,13,34H2,1-4H3;6-11,13-14,21,39H,5,12,15-16H2,1-4H3
• InChIKey: FWPJNKKSZNQMKH-UHFFFAOYSA-N
• XLogP: 29.56
• TPSA: 453.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2855.18
LogP ≤ 5	29.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile (CID 158163870) 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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile.

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile is CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(N)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1ccc(C(O)(c2ccc3nc(C#N)c(Cc4ccc(C(F)(F)F)cc4)c(C#N)c3c2)c2cnnn2C)c(C)n1.

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

The InChIKey is FWPJNKKSZNQMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF2N5O3.C30H25Cl2F2N3O2.C30H22F3N7O.C29H26ClF3N6O.C29H30ClF2N5O2/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;1-29(33,34)19-6-4-18(5-7-19)14-24-27(32)23-15-21(10-13-25(23)36-28(24)39-3)30(38,26-16-35-17-37(26)2)20-8-11-22(31)12-9-20;1-17-4-10-25(18(2)37-17)29(41,28-16-36-39-40(28)3)21-9-11-26-23(13-21)24(14-34)22(27(15-35)38-26)12-19-5-7-20(8-6-19)30(31,32)33;1-16-5-11-23(17(2)36-16)28(34,25-15-35-38-39(25)3)20-10-12-24-21(14-20)26(30)22(27(37-24)40-4)13-18-6-8-19(9-7-18)29(31,32)33;1-5-24-22(12-18-6-8-19(9-7-18)28(3,31)32)27(30)23-13-20(10-11-25(23)34-24)29(39,26-14-33-35-36(26)4)21-15-37(16-21)17(2)38/h8-13,15-16,22,42H,7,14,17-18H2,1-6H3;4-13,15-17,38H,14H2,1-3H3;4-11,13,16,41H,12H2,1-3H3;5-12,14-15H,13,34H2,1-4H3;6-11,13-14,21,39H,5,12,15-16H2,1-4H3.

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile has a molecular weight of 2855.18 g/mol, XLogP of 29.56, 32 rotatable bonds, 5 hydrogen bond donors, and 33 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;1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanamine;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile is sourced from PubChem (CID 158163870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).