ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid

C51H38F6N4O7 — CID 159398460

IUPACethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESCCOC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CO.O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C26H19F3N2O3.C24H15F3N2O3.CH4O/c1-2-34-25(33)18-13-17-9-12-20(14-23(17)30-15-18)31-24(32)22-6-4-3-5-21(22)16-7-10-19(11-8-16)26(27,28)29;25-24(26,27)17-8-5-14(6-9-17)19-3-1-2-4-20(19)22(30)29-18-10-7-15-11-16(23(31)32)13-28-21(15)12-18;1-2/h3-15H,2H2,1H3,(H,31,32);1-13H,(H,29,30)(H,31,32);2H,1H3
InChIKeyLNAMFURVFVKRSE-UHFFFAOYSA-N
MW932.87 g/mol
LogP11.83
Rot. Bonds9

About ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid

ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid (PubChem CID 159398460) has the molecular formula C51H38F6N4O7 and a molecular weight of 932.87 g/mol. Its IUPAC name is ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
PubChem CID159398460
Molecular FormulaC51H38F6N4O7
Molecular Weight932.87 g/mol
Exact Mass932.26
IUPAC Nameethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESCCOC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CO.O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C26H19F3N2O3.C24H15F3N2O3.CH4O/c1-2-34-25(33)18-13-17-9-12-20(14-23(17)30-15-18)31-24(32)22-6-4-3-5-21(22)16-7-10-19(11-8-16)26(27,28)29;25-24(26,27)17-8-5-14(6-9-17)19-3-1-2-4-20(19)22(30)29-18-10-7-15-11-16(23(31)32)13-28-21(15)12-18;1-2/h3-15H,2H2,1H3,(H,31,32);1-13H,(H,29,30)(H,31,32);2H,1H3
InChIKeyLNAMFURVFVKRSE-UHFFFAOYSA-N
XLogP11.83
TPSA167.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.87
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53492819
Methyl 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoate
CID 49871896
methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate
CID 71624546
Ethyl 4-{[4-(acetylamino)phenyl]amino}benzo[h]quinoline-3-carboxylate
CID 1189717
3-{[3-(Ethoxycarbonyl)quinolin-4-yl]amino}-4-methylbenzoic acid
CID 705487
Diethyl 4-(4-acetamidophenylamino)quinoline-3,6-dicarboxylate
CID 1167250
Ethyl 4-{[3-(trifluoromethyl)phenyl]amino}benzo[h]quinoline-3-carboxylate
CID 1561349
4-((3-(Ethoxycarbonyl)quinolin-4-yl)amino)benzoic acid hydrochloride
CID 2791585
CID 16192566
CID 16192566
Ethyl 4-[(2,4-difluorophenyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 17757056
Ethyl 4-[4-(3-morpholinopropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 122193395
CID 122193452
CID 122193452

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid (CID 159398460) is ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid is CCOC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CO.O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The InChIKey is LNAMFURVFVKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O3.C24H15F3N2O3.CH4O/c1-2-34-25(33)18-13-17-9-12-20(14-23(17)30-15-18)31-24(32)22-6-4-3-5-21(22)16-7-10-19(11-8-16)26(27,28)29;25-24(26,27)17-8-5-14(6-9-17)19-3-1-2-4-20(19)22(30)29-18-10-7-15-11-16(23(31)32)13-28-21(15)12-18;1-2/h3-15H,2H2,1H3,(H,31,32);1-13H,(H,29,30)(H,31,32);2H,1H3.
What are the key properties of ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid has a molecular weight of 932.87 g/mol, XLogP of 11.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;methanol;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 159398460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).