(4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol

C49H46Cl4F3N9O5 — CID 129035486

About (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol

(4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (PubChem CID 129035486) has the molecular formula C49H46Cl4F3N9O5 and a molecular weight of 1039.77 g/mol. Its IUPAC name is (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
• PubChem CID: 129035486
• Molecular Formula: C49H46Cl4F3N9O5
• Molecular Weight: 1039.77 g/mol
• Exact Mass: 1037.23
• IUPAC Name: (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(Cc4cc(C(O)(c5ccc(Cl)cc5)c5cncn5C)cc5c(Cl)c(OCC(F)(F)F)c(Cl)nc45)n3C)cc2c(Cl)c1OC1CCCN(C)C1
• InChI: InChI=1S/C49H46Cl4F3N9O5/c1-26-58-21-37(64(26)4)49(67,29-11-14-35-33(18-29)40(51)44(46(60-35)68-6)70-32-8-7-15-62(2)23-32)38-22-59-39(65(38)5)17-27-16-30(19-34-41(52)43(45(53)61-42(27)34)69-24-47(54,55)56)48(66,36-20-57-25-63(36)3)28-9-12-31(50)13-10-28/h9-14,16,18-22,25,32,66-67H,7-8,15,17,23-24H2,1-6H3
• InChIKey: ZCFJDZLSGSKTBC-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 150.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.77
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?

The IUPAC name of (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (CID 129035486) is (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol.

What is the SMILES notation for (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?

The canonical SMILES for (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(Cc4cc(C(O)(c5ccc(Cl)cc5)c5cncn5C)cc5c(Cl)c(OCC(F)(F)F)c(Cl)nc45)n3C)cc2c(Cl)c1OC1CCCN(C)C1.

What is the InChIKey of (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?

The InChIKey is ZCFJDZLSGSKTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46Cl4F3N9O5/c1-26-58-21-37(64(26)4)49(67,29-11-14-35-33(18-29)40(51)44(46(60-35)68-6)70-32-8-7-15-62(2)23-32)38-22-59-39(65(38)5)17-27-16-30(19-34-41(52)43(45(53)61-42(27)34)69-24-47(54,55)56)48(66,36-20-57-25-63(36)3)28-9-12-31(50)13-10-28/h9-14,16,18-22,25,32,66-67H,7-8,15,17,23-24H2,1-6H3.

What are the key properties of (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?

(4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 1039.77 g/mol, XLogP of 9.49, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[2,4-dichloro-8-[[5-[[4-chloro-2-methoxy-3-(1-methylpiperidin-3-yl)oxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-1-methylimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 129035486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).