4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

C21H16F3N3O3S — CID 91337406

IUPAC4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCOc1ccc2c(Cn3cc(O)n(-c4ccc(SC(F)(F)F)cc4)c3=O)ccnc2c1
InChIInChI=1S/C21H16F3N3O3S/c1-30-15-4-7-17-13(8-9-25-18(17)10-15)11-26-12-19(28)27(20(26)29)14-2-5-16(6-3-14)31-21(22,23)24/h2-10,12,28H,11H2,1H3
InChIKeyUVNHNWQGLWENBY-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.56
Rot. Bonds5

About 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (PubChem CID 91337406) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
PubChem CID91337406
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCOc1ccc2c(Cn3cc(O)n(-c4ccc(SC(F)(F)F)cc4)c3=O)ccnc2c1
InChIInChI=1S/C21H16F3N3O3S/c1-30-15-4-7-17-13(8-9-25-18(17)10-15)11-26-12-19(28)27(20(26)29)14-2-5-16(6-3-14)31-21(22,23)24/h2-10,12,28H,11H2,1H3
InChIKeyUVNHNWQGLWENBY-UHFFFAOYSA-N
XLogP4.56
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-[[3-(4-methoxyphenyl)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91241210
N-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]methanesulfonamide
CID 91578507
4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 90889434
phenyl N-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]carbamate
CID 90897394
propan-2-yl N-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]carbamate
CID 91310662
1-[(3-aminoquinolin-4-yl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91475025
1-[[3-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91015074
4-hydroxy-1-[[3-(2H-tetrazol-5-yl)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 90970691
1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea
CID 90884770
4-hydroxy-1-[(5-methylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91188108
tert-butyl 4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]pyridine-2-carboxylate
CID 91041066
1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
CID 91252167

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (CID 91337406) is 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is COc1ccc2c(Cn3cc(O)n(-c4ccc(SC(F)(F)F)cc4)c3=O)ccnc2c1.
What is the InChIKey of 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The InChIKey is UVNHNWQGLWENBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-30-15-4-7-17-13(8-9-25-18(17)10-15)11-26-12-19(28)27(20(26)29)14-2-5-16(6-3-14)31-21(22,23)24/h2-10,12,28H,11H2,1H3.
What are the key properties of 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one has a molecular weight of 447.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91337406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).