1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol

C25H23ClF3N3O2 — CID 118006258

IUPAC1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol
SMILESCOc1nc2ccc(C(C)(O)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23ClF3N3O2/c1-14-30-13-21(32(14)3)24(2,33)17-9-10-20-18(12-17)22(26)19(23(31-20)34-4)11-15-5-7-16(8-6-15)25(27,28)29/h5-10,12-13,33H,11H2,1-4H3
InChIKeyZSGWUOZOUGDWCX-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.80
Rot. Bonds5

About 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol

1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol (PubChem CID 118006258) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol.

Molecular Properties

Compound Name1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol
PubChem CID118006258
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol
SMILESCOc1nc2ccc(C(C)(O)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23ClF3N3O2/c1-14-30-13-21(32(14)3)24(2,33)17-9-10-20-18(12-17)22(26)19(23(31-20)34-4)11-15-5-7-16(8-6-15)25(27,28)29/h5-10,12-13,33H,11H2,1-4H3
InChIKeyZSGWUOZOUGDWCX-UHFFFAOYSA-N
XLogP5.80
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol?
The IUPAC name of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol (CID 118006258) is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol.
What is the SMILES notation for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol?
The canonical SMILES for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol is COc1nc2ccc(C(C)(O)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol?
The InChIKey is ZSGWUOZOUGDWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c1-14-30-13-21(32(14)3)24(2,33)17-9-10-20-18(12-17)22(26)19(23(31-20)34-4)11-15-5-7-16(8-6-15)25(27,28)29/h5-10,12-13,33H,11H2,1-4H3.
What are the key properties of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol?
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol has a molecular weight of 489.93 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,3-dimethylimidazol-4-yl)ethanol is sourced from PubChem (CID 118006258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).