1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

C18H17F3N4O4S — CID 91164387

IUPAC1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCCNc1cnccc1Cn1cc(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H17F3N4O4S/c1-2-23-15-9-22-8-7-12(15)10-24-11-16(26)25(17(24)27)13-3-5-14(6-4-13)30(28,29)18(19,20)21/h3-9,11,23,26H,2,10H2,1H3
InChIKeyLAWNFMJYHLXUHK-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.51
Rot. Bonds6

About 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 91164387) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID91164387
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC Name1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCCNc1cnccc1Cn1cc(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H17F3N4O4S/c1-2-23-15-9-22-8-7-12(15)10-24-11-16(26)25(17(24)27)13-3-5-14(6-4-13)30(28,29)18(19,20)21/h3-9,11,23,26H,2,10H2,1H3
InChIKeyLAWNFMJYHLXUHK-UHFFFAOYSA-N
XLogP2.51
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3-tert-butyl-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91360287
1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91381967
ethyl 4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylate
CID 90765475
4-hydroxy-1-[(3-pyrazol-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 90997025
1-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91231753
4-hydroxy-1-[(5-methylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91188108
4-hydroxy-1-[[2-(methylamino)quinolin-4-yl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 90968606
N-[4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]-2-phenylacetamide
CID 90710074
4-hydroxy-5-methyl-1-[[3-(phenylsulfamoylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 90965455
N'-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]benzohydrazide
CID 90809807
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-[(2-pyridin-2-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91079111

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 91164387) is 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is CCNc1cnccc1Cn1cc(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1=O.
What is the InChIKey of 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is LAWNFMJYHLXUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c1-2-23-15-9-22-8-7-12(15)10-24-11-16(26)25(17(24)27)13-3-5-14(6-4-13)30(28,29)18(19,20)21/h3-9,11,23,26H,2,10H2,1H3.
What are the key properties of 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 442.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91164387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).