[4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C25H28ClF3N6O2 — CID 118022817

About [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118022817) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 118022817
• Molecular Formula: C25H28ClF3N6O2
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.19
• IUPAC Name: [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN(C)CC(F)(F)F
• InChI: InChI=1S/C25H28ClF3N6O2/c1-14-30-10-20(34(14)4)25(36,21-11-31-15(2)35(21)5)16-7-8-19-17(9-16)22(26)18(23(32-19)37-6)12-33(3)13-24(27,28)29/h7-11,36H,12-13H2,1-6H3
• InChIKey: LOEOALGPDKLSHJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The IUPAC name of [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022817) is [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The canonical SMILES for [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN(C)CC(F)(F)F.

What is the InChIKey of [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The InChIKey is LOEOALGPDKLSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c1-14-30-10-20(34(14)4)25(36,21-11-31-15(2)35(21)5)16-7-8-19-17(9-16)22(26)18(23(32-19)37-6)12-33(3)13-24(27,28)29/h7-11,36H,12-13H2,1-6H3.

What are the key properties of [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

[4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 536.99 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).