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

C21H21F3N4O2S — CID 90889434

IUPAC4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESO=c1n(Cc2ccncc2N2CCCCC2)cc(O)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)31-17-6-4-16(5-7-17)28-19(29)14-27(20(28)30)13-15-8-9-25-12-18(15)26-10-2-1-3-11-26/h4-9,12,14,29H,1-3,10-11,13H2
InChIKeyWGXKRAKHBFDLHL-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.39
Rot. Bonds5

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

4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (PubChem CID 90889434) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
PubChem CID90889434
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESO=c1n(Cc2ccncc2N2CCCCC2)cc(O)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)31-17-6-4-16(5-7-17)28-19(29)14-27(20(28)30)13-15-8-9-25-12-18(15)26-10-2-1-3-11-26/h4-9,12,14,29H,1-3,10-11,13H2
InChIKeyWGXKRAKHBFDLHL-UHFFFAOYSA-N
XLogP4.39
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-[[3-(2H-tetrazol-5-yl)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 90970691
4-hydroxy-1-[[3-(4-methoxyphenyl)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91241210
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-[(3-pyrazol-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 90997025
4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91337406
4-hydroxy-5-methyl-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
CID 91328631
1-[(3-tert-butyl-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91360287
4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid
CID 90988500
4-hydroxy-5-methyl-1-[(7-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91434546
4-hydroxy-1-(1-pyridin-4-ylpropyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91092155
N-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]methanesulfonamide
CID 91578507
4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-(sulfamoylamino)pyridine
CID 91185410

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (CID 90889434) is 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is O=c1n(Cc2ccncc2N2CCCCC2)cc(O)n1-c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The InChIKey is WGXKRAKHBFDLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c22-21(23,24)31-17-6-4-16(5-7-17)28-19(29)14-27(20(28)30)13-15-8-9-25-12-18(15)26-10-2-1-3-11-26/h4-9,12,14,29H,1-3,10-11,13H2.
What are the key properties of 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one has a molecular weight of 450.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is sourced from PubChem (CID 90889434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).