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

C24H20F3N3O4S — CID 91597391

IUPAC1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cc2ccccc2)c1
InChIInChI=1S/C24H20F3N3O4S/c1-16-22(31)30(20-7-9-21(10-8-20)35(33,34)24(25,26)27)23(32)29(16)15-18-11-12-28-19(14-18)13-17-5-3-2-4-6-17/h2-12,14,31H,13,15H2,1H3
InChIKeyKXJPKXOSSSBENX-UHFFFAOYSA-N
MW503.50 g/mol
LogP3.98
Rot. Bonds6

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

1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 91597391) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID91597391
Molecular FormulaC24H20F3N3O4S
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC Name1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cc2ccccc2)c1
InChIInChI=1S/C24H20F3N3O4S/c1-16-22(31)30(20-7-9-21(10-8-20)35(33,34)24(25,26)27)23(32)29(16)15-18-11-12-28-19(14-18)13-17-5-3-2-4-6-17/h2-12,14,31H,13,15H2,1H3
InChIKeyKXJPKXOSSSBENX-UHFFFAOYSA-N
XLogP3.98
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5s)-5-Methyl-1-(Quinolin-4-Ylmethyl)-3-{4-[(Trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-Dione
CID 10008365
5,5-Dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 11758149
(5R)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 10257575
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 71655703
1-[4-(Benzenesulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222558
3-{4-[(3-Fluoro-4-methylbenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609971
3-{4-[(2,4-Difluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610778
3-{4-[(3-Fluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611177
1-[4-[3-Fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611242
1-[4-(Benzenesulfonyl)phenyl]-3-[(2-methyl-3-pyridinyl)methyl]urea
CID 71655701
1-[4-(Benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea
CID 71655768
1-[4-(Benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea
CID 71655770

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 91597391) is 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cc2ccccc2)c1.
What is the InChIKey of 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is KXJPKXOSSSBENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-16-22(31)30(20-7-9-21(10-8-20)35(33,34)24(25,26)27)23(32)29(16)15-18-11-12-28-19(14-18)13-17-5-3-2-4-6-17/h2-12,14,31H,13,15H2,1H3.
What are the key properties of 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 503.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzyl-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91597391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).