1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C148H133Cl6F8N23O11S2 — CID 159622577

About 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 159622577) has the molecular formula C148H133Cl6F8N23O11S2 and a molecular weight of 2838.68 g/mol. Its IUPAC name is 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 159622577
• Molecular Formula: C148H133Cl6F8N23O11S2
• Molecular Weight: 2838.68 g/mol
• Exact Mass: 2833.80
• IUPAC Name: 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: C=S(C)(=O)c1ccc(Cc2c(OC)nc3ccc(C(O)(c4ccc(C)nc4C)c4cnnn4C)cc3c2Cl)cc1.CC(=O)N1CCC(C(O)(c2ccc3nc(C(C)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccccc1.Cc1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(S(C)(=O)=O)cc4)c(Cl)c3c2)c2cnnn2C)c(C)n1.Cn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccccc2)c1
• InChI: InChI=1S/C32H25ClF3N5O.C30H31ClF2N4O2.C30H30ClN5O3S.C28H25Cl2N5O3S.C28H22ClF3N4O2/c1-40-13-12-21(18-40)30-25(14-20-6-4-3-5-7-20)29(33)24-15-22(8-10-26(24)39-30)31(42,28-17-37-19-41(28)2)23-9-11-27(38-16-23)32(34,35)36;1-19(38)37-13-11-21(12-14-37)30(39,26-17-34-18-36(26)3)22-9-10-25-23(16-22)27(31)24(28(35-25)29(2,32)33)15-20-7-5-4-6-8-20;1-18-7-13-25(19(2)33-18)30(37,27-17-32-35-36(27)3)21-10-14-26-23(16-21)28(31)24(29(34-26)39-4)15-20-8-11-22(12-9-20)40(5,6)38;1-16-5-11-23(17(2)32-16)28(36,25-15-31-34-35(25)3)19-8-12-24-21(14-19)26(29)22(27(30)33-24)13-18-6-9-20(10-7-18)39(4,37)38;1-36-16-33-15-24(36)27(37,19-9-11-23(34-14-19)28(30,31)32)18-8-10-22-20(13-18)25(29)21(26(35-22)38-2)12-17-6-4-3-5-7-17/h3-13,15-19,42H,14H2,1-2H3;4-10,16-18,21,39H,11-15H2,1-3H3;7-14,16-17,37H,5,15H2,1-4,6H3;5-12,14-15,36H,13H2,1-4H3;3-11,13-16,37H,12H2,1-2H3
• InChIKey: MOBOGPGWXVYCBH-UHFFFAOYSA-N
• XLogP: 28.23
• TPSA: 426.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2838.68
LogP ≤ 5	28.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 159622577) is 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is C=S(C)(=O)c1ccc(Cc2c(OC)nc3ccc(C(O)(c4ccc(C)nc4C)c4cnnn4C)cc3c2Cl)cc1.CC(=O)N1CCC(C(O)(c2ccc3nc(C(C)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1.COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccccc1.Cc1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(S(C)(=O)=O)cc4)c(Cl)c3c2)c2cnnn2C)c(C)n1.Cn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccccc2)c1.

What is the InChIKey of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is MOBOGPGWXVYCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N5O.C30H31ClF2N4O2.C30H30ClN5O3S.C28H25Cl2N5O3S.C28H22ClF3N4O2/c1-40-13-12-21(18-40)30-25(14-20-6-4-3-5-7-20)29(33)24-15-22(8-10-26(24)39-30)31(42,28-17-37-19-41(28)2)23-9-11-27(38-16-23)32(34,35)36;1-19(38)37-13-11-21(12-14-37)30(39,26-17-34-18-36(26)3)22-9-10-25-23(16-22)27(31)24(28(35-25)29(2,32)33)15-20-7-5-4-6-8-20;1-18-7-13-25(19(2)33-18)30(37,27-17-32-35-36(27)3)21-10-14-26-23(16-21)28(31)24(29(34-26)39-4)15-20-8-11-22(12-9-20)40(5,6)38;1-16-5-11-23(17(2)32-16)28(36,25-15-31-34-35(25)3)19-8-12-24-21(14-19)26(29)22(27(30)33-24)13-18-6-9-20(10-7-18)39(4,37)38;1-36-16-33-15-24(36)27(37,19-9-11-23(34-14-19)28(30,31)32)18-8-10-22-20(13-18)25(29)21(26(35-22)38-2)12-17-6-4-3-5-7-17/h3-13,15-19,42H,14H2,1-2H3;4-10,16-18,21,39H,11-15H2,1-3H3;7-14,16-17,37H,5,15H2,1-4,6H3;5-12,14-15,36H,13H2,1-4H3;3-11,13-16,37H,12H2,1-2H3.

What are the key properties of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 2838.68 g/mol, XLogP of 28.23, 31 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 159622577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).