[4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol

C25H27ClF3N5O3 — CID 118021838

About [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol

[4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol (PubChem CID 118021838) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
• PubChem CID: 118021838
• Molecular Formula: C25H27ClF3N5O3
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.18
• IUPAC Name: [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
• SMILES: COc1nc2c(C)cc(C(O)(c3c(C)nn(C)c3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(F)(F)F
• InChI: InChI=1S/C25H27ClF3N5O3/c1-12-8-16(9-17-20(26)22(37-11-24(27,28)29)23(36-7)31-21(12)17)25(35,18-10-30-15(4)33(18)5)19-13(2)32-34(6)14(19)3/h8-10,35H,11H2,1-7H3
• InChIKey: WVSMEAMECFKWJQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol (CID 118021838) is [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol.

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

The canonical SMILES for [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol is COc1nc2c(C)cc(C(O)(c3c(C)nn(C)c3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(F)(F)F.

What is the InChIKey of [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?

The InChIKey is WVSMEAMECFKWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c1-12-8-16(9-17-20(26)22(37-11-24(27,28)29)23(36-7)31-21(12)17)25(35,18-10-30-15(4)33(18)5)19-13(2)32-34(6)14(19)3/h8-10,35H,11H2,1-7H3.

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

[4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol has a molecular weight of 537.97 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-8-methyl-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol is sourced from PubChem (CID 118021838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).