4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

C21H17F3N4O4S — CID 90968606

IUPAC4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCNc1cc(Cn2cc(O)n(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2=O)c2ccccc2n1
InChIInChI=1S/C21H17F3N4O4S/c1-25-18-10-13(16-4-2-3-5-17(16)26-18)11-27-12-19(29)28(20(27)30)14-6-8-15(9-7-14)33(31,32)21(22,23)24/h2-10,12,29H,11H2,1H3,(H,25,26)
InChIKeyZZJFGDNFAMSFGP-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.28
Rot. Bonds5

About 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 90968606) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID90968606
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCNc1cc(Cn2cc(O)n(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2=O)c2ccccc2n1
InChIInChI=1S/C21H17F3N4O4S/c1-25-18-10-13(16-4-2-3-5-17(16)26-18)11-27-12-19(29)28(20(27)30)14-6-8-15(9-7-14)33(31,32)21(22,23)24/h2-10,12,29H,11H2,1H3,(H,25,26)
InChIKeyZZJFGDNFAMSFGP-UHFFFAOYSA-N
XLogP3.28
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3-aminoquinolin-4-yl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 90750582
4-hydroxy-1-[(5-methylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91188108
1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91381967
N-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]benzenesulfonamide
CID 90958761
4-hydroxy-1-[[2-(phenylsulfamoylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 90878282
1-[(3-tert-butyl-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91360287
4-hydroxy-1-[(3-pyrazol-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 90997025
1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91164387
4-hydroxy-1-[(2-pyridin-2-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91079111
ethyl 4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylate
CID 90765475
propan-2-yl N-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]carbamate
CID 91385526
1-[(3-fluoroquinolin-4-yl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91024131

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 90968606) is 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is CNc1cc(Cn2cc(O)n(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2=O)c2ccccc2n1.
What is the InChIKey of 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is ZZJFGDNFAMSFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c1-25-18-10-13(16-4-2-3-5-17(16)26-18)11-27-12-19(29)28(20(27)30)14-6-8-15(9-7-14)33(31,32)21(22,23)24/h2-10,12,29H,11H2,1H3,(H,25,26).
What are the key properties of 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 478.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 90968606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).