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

C22H17F3N4O4S — CID 91381967

IUPAC1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESO=c1n(Cc2ccncc2Nc2ccccc2)cc(O)n1-c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N4O4S/c23-22(24,25)34(32,33)18-8-6-17(7-9-18)29-20(30)14-28(21(29)31)13-15-10-11-26-12-19(15)27-16-4-2-1-3-5-16/h1-12,14,27,30H,13H2
InChIKeyIQKIWHGDFALHCX-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.83
Rot. Bonds6

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

1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 91381967) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID91381967
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESO=c1n(Cc2ccncc2Nc2ccccc2)cc(O)n1-c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N4O4S/c23-22(24,25)34(32,33)18-8-6-17(7-9-18)29-20(30)14-28(21(29)31)13-15-10-11-26-12-19(15)27-16-4-2-1-3-5-16/h1-12,14,27,30H,13H2
InChIKeyIQKIWHGDFALHCX-UHFFFAOYSA-N
XLogP3.83
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 91381967) is 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is O=c1n(Cc2ccncc2Nc2ccccc2)cc(O)n1-c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is IQKIWHGDFALHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c23-22(24,25)34(32,33)18-8-6-17(7-9-18)29-20(30)14-28(21(29)31)13-15-10-11-26-12-19(15)27-16-4-2-1-3-5-16/h1-12,14,27,30H,13H2.
What are the key properties of 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 490.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91381967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).