2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

C49H32F6N4O6 — CID 160603061

IUPAC2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
SMILESCN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2cc(C(=O)O)ccc2n1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H17F3N2O3.C24H15F3N2O3/c1-30(22-13-9-16-14-17(24(32)33)8-12-21(16)29-22)23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21/h2-14H,1H3,(H,32,33);1-13H,(H,31,32)(H,28,29,30)
InChIKeyRENKNBLFUGGWKY-UHFFFAOYSA-N
MW886.81 g/mol
LogP11.77
Rot. Bonds8

About 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (PubChem CID 160603061) has the molecular formula C49H32F6N4O6 and a molecular weight of 886.81 g/mol. Its IUPAC name is 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
PubChem CID160603061
Molecular FormulaC49H32F6N4O6
Molecular Weight886.81 g/mol
Exact Mass886.22
IUPAC Name2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
SMILESCN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2cc(C(=O)O)ccc2n1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H17F3N2O3.C24H15F3N2O3/c1-30(22-13-9-16-14-17(24(32)33)8-12-21(16)29-22)23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21/h2-14H,1H3,(H,32,33);1-13H,(H,31,32)(H,28,29,30)
InChIKeyRENKNBLFUGGWKY-UHFFFAOYSA-N
XLogP11.77
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.81
LogP ≤ 511.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-{2-[(1s,2s)-2-{[1-(8-Methylquinolin-2-Yl)piperidine-4-Carbonyl]amino}cyclopentyl]ethyl}benzoic Acid
CID 124219480
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71449292
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71452905
2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid
CID 71456410
2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid
CID 71456411
3-[2-Fluoro-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-ylquinazolin-2-yl]amino]benzoic acid
CID 177692783
6-[(4-Fluorobenzoyl)amino]-2-(4-phenylpiperazino)-4-quinolinecarboxylic acid
CID 50783943
2-(4-Cyclohexylpiperazin-1-YL)-6-(2-fluorobenzamido)quinoline-4-carboxylic acid
CID 50784066
4-[[7-(Trifluoromethyl)quinolin-2-yl]amino]benzoic acid
CID 20392941
2-[[2-[4-(Trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 22620109
4-[[2-[[3,5-Bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid
CID 57334831
3-[2-{[3-(Diethylamino)propyl]amino}-8-(2,6-difluorophenyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
CID 57530546

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The IUPAC name of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (CID 160603061) is 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The canonical SMILES for 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is CN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2cc(C(=O)O)ccc2n1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The InChIKey is RENKNBLFUGGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3.C24H15F3N2O3/c1-30(22-13-9-16-14-17(24(32)33)8-12-21(16)29-22)23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21/h2-14H,1H3,(H,32,33);1-13H,(H,31,32)(H,28,29,30).
What are the key properties of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid has a molecular weight of 886.81 g/mol, XLogP of 11.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 160603061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).