3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C19H14F3NO4S — CID 123453062

IUPAC3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(S(C)(=O)=O)cc2c1C(=O)O
InChIInChI=1S/C19H14F3NO4S/c1-10-16(18(24)25)14-9-13(28(2,26)27)7-8-15(14)23-17(10)11-3-5-12(6-4-11)19(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyLKQPNGZKWOFQMB-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.33
Rot. Bonds3

About 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 123453062) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID123453062
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(S(C)(=O)=O)cc2c1C(=O)O
InChIInChI=1S/C19H14F3NO4S/c1-10-16(18(24)25)14-9-13(28(2,26)27)7-8-15(14)23-17(10)11-3-5-12(6-4-11)19(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyLKQPNGZKWOFQMB-UHFFFAOYSA-N
XLogP4.33
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 91934812
sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 23673428
6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383805
6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 4712139
6-fluoro-2-[4-(4-hydroxyphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 136722831
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
3-methyl-2-phenylquinoline-4-carboxylic acid;hydrochloride
CID 140991456
5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-carboxylic acid
CID 141349982
6-fluoro-2-[4-(2-formylphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 87930625
6-bromo-2-methyl-3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]quinoline
CID 12001725

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 123453062) is 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is Cc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(S(C)(=O)=O)cc2c1C(=O)O.
What is the InChIKey of 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is LKQPNGZKWOFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c1-10-16(18(24)25)14-9-13(28(2,26)27)7-8-15(14)23-17(10)11-3-5-12(6-4-11)19(20,21)22/h3-9H,1-2H3,(H,24,25).
What are the key properties of 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 409.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 123453062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).