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

C24H21ClF3N3O2 — CID 118006589

IUPAC1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol
SMILESCOc1nc2ccc(C(C)(O)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3N3O2/c1-23(32,20-12-29-13-31(20)2)16-8-9-19-17(11-16)21(25)18(22(30-19)33-3)10-14-4-6-15(7-5-14)24(26,27)28/h4-9,11-13,32H,10H2,1-3H3
InChIKeySTKMELJJEGZLIB-UHFFFAOYSA-N
MW475.90 g/mol
LogP5.50
Rot. Bonds5

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

1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol (PubChem CID 118006589) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol.

Molecular Properties

Compound Name1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol
PubChem CID118006589
Molecular FormulaC24H21ClF3N3O2
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol
SMILESCOc1nc2ccc(C(C)(O)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3N3O2/c1-23(32,20-12-29-13-31(20)2)16-8-9-19-17(11-16)21(25)18(22(30-19)33-3)10-14-4-6-15(7-5-14)24(26,27)28/h4-9,11-13,32H,10H2,1-3H3
InChIKeySTKMELJJEGZLIB-UHFFFAOYSA-N
XLogP5.50
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.50
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-(3-methylimidazol-4-yl)ethanol?
The IUPAC name of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol (CID 118006589) is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol.
What is the SMILES notation for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol?
The canonical SMILES for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol is COc1nc2ccc(C(C)(O)c3cncn3C)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-(3-methylimidazol-4-yl)ethanol?
The InChIKey is STKMELJJEGZLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c1-23(32,20-12-29-13-31(20)2)16-8-9-19-17(11-16)21(25)18(22(30-19)33-3)10-14-4-6-15(7-5-14)24(26,27)28/h4-9,11-13,32H,10H2,1-3H3.
What are the key properties of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol?
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(3-methylimidazol-4-yl)ethanol has a molecular weight of 475.90 g/mol, XLogP of 5.50, 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-(3-methylimidazol-4-yl)ethanol is sourced from PubChem (CID 118006589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).