1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

C23H21F3N4O4S — CID 91432835

IUPAC1-[[8-(dimethylamino)quinolin-4-yl]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)n1Cc1ccnc2c(N(C)C)cccc12
InChIInChI=1S/C23H21F3N4O4S/c1-14-21(31)30(16-7-9-17(10-8-16)35(33,34)23(24,25)26)22(32)29(14)13-15-11-12-27-20-18(15)5-4-6-19(20)28(2)3/h4-12,31H,13H2,1-3H3
InChIKeyOJYUKSUFJNZCEM-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.61
Rot. Bonds5

About 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 91432835) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID91432835
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC Name1-[[8-(dimethylamino)quinolin-4-yl]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)n1Cc1ccnc2c(N(C)C)cccc12
InChIInChI=1S/C23H21F3N4O4S/c1-14-21(31)30(16-7-9-17(10-8-16)35(33,34)23(24,25)26)22(32)29(14)13-15-11-12-27-20-18(15)5-4-6-19(20)28(2)3/h4-12,31H,13H2,1-3H3
InChIKeyOJYUKSUFJNZCEM-UHFFFAOYSA-N
XLogP3.61
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 91432835) is 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[[8-(dimethylamino)quinolin-4-yl]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)n1Cc1ccnc2c(N(C)C)cccc12.
What is the InChIKey of 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is OJYUKSUFJNZCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-14-21(31)30(16-7-9-17(10-8-16)35(33,34)23(24,25)26)22(32)29(14)13-15-11-12-27-20-18(15)5-4-6-19(20)28(2)3/h4-12,31H,13H2,1-3H3.
What are the key properties of 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 506.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91432835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).