(1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

C66H54F6N6O5 — CID 159682967

IUPAC(1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
SMILESCc1ccc([C@@H](C)N)cc1.Cc1ccc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)cc1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C33H26F3N3O2.C24H15F3N2O3.C9H13N/c1-20-7-9-22(10-8-20)21(2)37-31(40)25-13-17-29-24(19-25)14-18-30(38-29)39-32(41)28-6-4-3-5-27(28)23-11-15-26(16-12-23)33(34,35)36;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;1-7-3-5-9(6-4-7)8(2)10/h3-19,21H,1-2H3,(H,37,40)(H,38,39,41);1-13H,(H,31,32)(H,28,29,30);3-6,8H,10H2,1-2H3/t21-;;8-/m1.1/s1
InChIKeyMVKWECJZPGPAJI-VPMTYKRLSA-N
MW1125.18 g/mol
LogP15.86
Rot. Bonds11

About (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

(1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (PubChem CID 159682967) has the molecular formula C66H54F6N6O5 and a molecular weight of 1125.18 g/mol. Its IUPAC name is (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
PubChem CID159682967
Molecular FormulaC66H54F6N6O5
Molecular Weight1125.18 g/mol
Exact Mass1124.41
IUPAC Name(1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
SMILESCc1ccc([C@@H](C)N)cc1.Cc1ccc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)cc1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C33H26F3N3O2.C24H15F3N2O3.C9H13N/c1-20-7-9-22(10-8-20)21(2)37-31(40)25-13-17-29-24(19-25)14-18-30(38-29)39-32(41)28-6-4-3-5-27(28)23-11-15-26(16-12-23)33(34,35)36;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;1-7-3-5-9(6-4-7)8(2)10/h3-19,21H,1-2H3,(H,37,40)(H,38,39,41);1-13H,(H,31,32)(H,28,29,30);3-6,8H,10H2,1-2H3/t21-;;8-/m1.1/s1
InChIKeyMVKWECJZPGPAJI-VPMTYKRLSA-N
XLogP15.86
TPSA176.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.18
LogP ≤ 515.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid with MolForge

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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-(4-Carboxy-4-{4-[(2,4-diamino-quinazolin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
CID 10030947
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
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71458256
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-hydroxyphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71460104
2-[2-[(1-Aminoisoquinolin-6-yl)carbamoyl]-6-(ethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 72164078
3-[2-Fluoro-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-ylquinazolin-2-yl]amino]benzoic acid
CID 177692783
1-Cyclohexyl-2-[2-[5-(2-dimethylaminoethylcarbamoyl)-2-phenyl-phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276123
6-[(4-Fluorobenzoyl)amino]-2-(4-phenylpiperazino)-4-quinolinecarboxylic acid
CID 50783943

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The IUPAC name of (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (CID 159682967) is (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.
What is the SMILES notation for (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The canonical SMILES for (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is Cc1ccc([C@@H](C)N)cc1.Cc1ccc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)cc1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The InChIKey is MVKWECJZPGPAJI-VPMTYKRLSA-N. The full InChI is InChI=1S/C33H26F3N3O2.C24H15F3N2O3.C9H13N/c1-20-7-9-22(10-8-20)21(2)37-31(40)25-13-17-29-24(19-25)14-18-30(38-29)39-32(41)28-6-4-3-5-27(28)23-11-15-26(16-12-23)33(34,35)36;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;1-7-3-5-9(6-4-7)8(2)10/h3-19,21H,1-2H3,(H,37,40)(H,38,39,41);1-13H,(H,31,32)(H,28,29,30);3-6,8H,10H2,1-2H3/t21-;;8-/m1.1/s1.
What are the key properties of (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
(1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid has a molecular weight of 1125.18 g/mol, XLogP of 15.86, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 159682967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).