4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

C23H18F3N3O4S — CID 91450057

IUPAC4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccncc1-c1ccccc1
InChIInChI=1S/C23H18F3N3O4S/c1-15-21(30)29(18-7-9-19(10-8-18)34(32,33)23(24,25)26)22(31)28(15)14-17-11-12-27-13-20(17)16-5-3-2-4-6-16/h2-13,30H,14H2,1H3
InChIKeyKKNHIKWWQQDENO-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.06
Rot. Bonds5

About 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 91450057) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID91450057
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccncc1-c1ccccc1
InChIInChI=1S/C23H18F3N3O4S/c1-15-21(30)29(18-7-9-19(10-8-18)34(32,33)23(24,25)26)22(31)28(15)14-17-11-12-27-13-20(17)16-5-3-2-4-6-16/h2-13,30H,14H2,1H3
InChIKeyKKNHIKWWQQDENO-UHFFFAOYSA-N
XLogP4.06
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 91450057) is 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccncc1-c1ccccc1.
What is the InChIKey of 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is KKNHIKWWQQDENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-15-21(30)29(18-7-9-19(10-8-18)34(32,33)23(24,25)26)22(31)28(15)14-17-11-12-27-13-20(17)16-5-3-2-4-6-16/h2-13,30H,14H2,1H3.
What are the key properties of 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 489.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-1-[(3-phenyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91450057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).