sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide

C48H33F6N4NaO5 — CID 158789448

IUPACsodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
SMILESCc1cnc2cc(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/C24H15F3N2O3.C24H17F3N2O.Na.H2O/c25-24(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;1-15-12-17-8-11-19(13-22(17)28-14-15)29-23(30)21-5-3-2-4-20(21)16-6-9-18(10-7-16)24(25,26)27;;/h1-13H,(H,29,30)(H,31,32);2-14H,1H3,(H,29,30);;1H2/q;;+1;/p-1
InChIKeyISBXODFDHYKELG-UHFFFAOYSA-M
MW882.79 g/mol
LogP9.18
Rot. Bonds7

About sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide

sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide (PubChem CID 158789448) has the molecular formula C48H33F6N4NaO5 and a molecular weight of 882.79 g/mol. Its IUPAC name is sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
PubChem CID158789448
Molecular FormulaC48H33F6N4NaO5
Molecular Weight882.79 g/mol
Exact Mass882.23
IUPAC Namesodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
SMILESCc1cnc2cc(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/C24H15F3N2O3.C24H17F3N2O.Na.H2O/c25-24(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;1-15-12-17-8-11-19(13-22(17)28-14-15)29-23(30)21-5-3-2-4-20(21)16-6-9-18(10-7-16)24(25,26)27;;/h1-13H,(H,29,30)(H,31,32);2-14H,1H3,(H,29,30);;1H2/q;;+1;/p-1
InChIKeyISBXODFDHYKELG-UHFFFAOYSA-M
XLogP9.18
TPSA151.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.79
LogP ≤ 59.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
3-[(3-Fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
CID 44585901
[4-Hydroxy-4-(3-methylphenyl)piperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 13544848
4-[(4,4-Dimethyl-1,2,3,4-tetrahydro-[1,2']binapthalenyl-7-carbonyl)-amino]-benzoic acid
CID 1711
4-[9-(1-Methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(prop-2-enoylamino)benzoic acid
CID 137637975
4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid
CID 5495598
4-(2-Methylanilino)quinoline-3,6-dicarboxylic acid
CID 7719086
4-{[4-(4-Methylpiperidyl)phenyl]amino}-8-(trifluoromethyl)quinoline-3-carboxyl ic acid
CID 1179437
4-(4-Carboxyanilino)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 7137714

Frequently Asked Questions

What is the IUPAC name of sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide (CID 158789448) is sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide is Cc1cnc2cc(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;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
The InChIKey is ISBXODFDHYKELG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H15F3N2O3.C24H17F3N2O.Na.H2O/c25-24(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;1-15-12-17-8-11-19(13-22(17)28-14-15)29-23(30)21-5-3-2-4-20(21)16-6-9-18(10-7-16)24(25,26)27;;/h1-13H,(H,29,30)(H,31,32);2-14H,1H3,(H,29,30);;1H2/q;;+1;/p-1.
What are the key properties of sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide?
sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide has a molecular weight of 882.79 g/mol, XLogP of 9.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide is sourced from PubChem (CID 158789448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).