4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C27H25F3N2O3S — CID 122551225

IUPAC4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1c(-c2ccccc2)nc2ccc(SC(F)(F)F)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C27H25F3N2O3S/c1-16-21(23(33)32-26-12-9-25(10-13-26,11-14-26)24(34)35)19-15-18(36-27(28,29)30)7-8-20(19)31-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,32,33)(H,34,35)
InChIKeyYIXXWZXRAVPMDB-UHFFFAOYSA-N
MW514.57 g/mol
LogP6.73
Rot. Bonds5

About 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122551225) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122551225
Molecular FormulaC27H25F3N2O3S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1c(-c2ccccc2)nc2ccc(SC(F)(F)F)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C27H25F3N2O3S/c1-16-21(23(33)32-26-12-9-25(10-13-26,11-14-26)24(34)35)19-15-18(36-27(28,29)30)7-8-20(19)31-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,32,33)(H,34,35)
InChIKeyYIXXWZXRAVPMDB-UHFFFAOYSA-N
XLogP6.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide
CID 122539442
4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122551211
4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 134229672
6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide
CID 122539423
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 130405598
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 176682772
6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide
CID 130424882
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682893
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682806
methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 122551192
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate
CID 176682516
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122551225) is 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1c(-c2ccccc2)nc2ccc(SC(F)(F)F)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YIXXWZXRAVPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c1-16-21(23(33)32-26-12-9-25(10-13-26,11-14-26)24(34)35)19-15-18(36-27(28,29)30)7-8-20(19)31-22(16)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 514.57 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122551225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).