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

C50H35F6N4NaO7 — CID 159325987

IUPACsodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.[Na+].[OH-]
InChIInChI=1S/C26H19F3N2O3.C24H15F3N2O3.Na.H2O/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;;/h3-15H,2H2,1H3,(H,31,32);1-13H,(H,29,30)(H,31,32);;1H2/q;;+1;/p-1
InChIKeyLEJHTIZXNVQLFP-UHFFFAOYSA-M
MW940.83 g/mol
LogP9.05
Rot. Bonds9

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

sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide (PubChem CID 159325987) has the molecular formula C50H35F6N4NaO7 and a molecular weight of 940.83 g/mol. Its IUPAC name is sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
PubChem CID159325987
Molecular FormulaC50H35F6N4NaO7
Molecular Weight940.83 g/mol
Exact Mass940.23
IUPAC Namesodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.[Na+].[OH-]
InChIInChI=1S/C26H19F3N2O3.C24H15F3N2O3.Na.H2O/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;;/h3-15H,2H2,1H3,(H,31,32);1-13H,(H,29,30)(H,31,32);;1H2/q;;+1;/p-1
InChIKeyLEJHTIZXNVQLFP-UHFFFAOYSA-M
XLogP9.05
TPSA177.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.83
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide (CID 159325987) is sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide is CCOC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
The InChIKey is LEJHTIZXNVQLFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19F3N2O3.C24H15F3N2O3.Na.H2O/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;;/h3-15H,2H2,1H3,(H,31,32);1-13H,(H,29,30)(H,31,32);;1H2/q;;+1;/p-1.
What are the key properties of sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide has a molecular weight of 940.83 g/mol, XLogP of 9.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylate;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide is sourced from PubChem (CID 159325987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).