N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride

C82H78Cl2F6N8O5 — CID 161004572

IUPACN-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride
SMILESC.C.CN(Cc1ccccc1)C[C@@H](N)c1ccccc1.CN(Cc1ccccc1)C[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C40H33F3N4O2.C24H15F3N2O3.C16H20N2.2CH4.2ClH/c1-47(25-27-10-4-2-5-11-27)26-36(29-12-6-3-7-13-29)45-38(48)31-18-22-35-30(24-31)19-23-37(44-35)46-39(49)34-15-9-8-14-33(34)28-16-20-32(21-17-28)40(41,42)43;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;1-18(12-14-8-4-2-5-9-14)13-16(17)15-10-6-3-7-11-15;;;;/h2-24,36H,25-26H2,1H3,(H,45,48)(H,44,46,49);1-13H,(H,31,32)(H,28,29,30);2-11,16H,12-13,17H2,1H3;2*1H4;2*1H/t36-;;16-;;;;/m1.1..../s1
InChIKeyRBNFKGHLAUMQDB-SDWYKJCXSA-N
MW1440.47 g/mol
LogP19.58
Rot. Bonds19

About N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride

N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride (PubChem CID 161004572) has the molecular formula C82H78Cl2F6N8O5 and a molecular weight of 1440.47 g/mol. Its IUPAC name is N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride.

Molecular Properties

Compound NameN-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride
PubChem CID161004572
Molecular FormulaC82H78Cl2F6N8O5
Molecular Weight1440.47 g/mol
Exact Mass1438.54
IUPAC NameN-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride
SMILESC.C.CN(Cc1ccccc1)C[C@@H](N)c1ccccc1.CN(Cc1ccccc1)C[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C40H33F3N4O2.C24H15F3N2O3.C16H20N2.2CH4.2ClH/c1-47(25-27-10-4-2-5-11-27)26-36(29-12-6-3-7-13-29)45-38(48)31-18-22-35-30(24-31)19-23-37(44-35)46-39(49)34-15-9-8-14-33(34)28-16-20-32(21-17-28)40(41,42)43;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;1-18(12-14-8-4-2-5-9-14)13-16(17)15-10-6-3-7-11-15;;;;/h2-24,36H,25-26H2,1H3,(H,45,48)(H,44,46,49);1-13H,(H,31,32)(H,28,29,30);2-11,16H,12-13,17H2,1H3;2*1H4;2*1H/t36-;;16-;;;;/m1.1..../s1
InChIKeyRBNFKGHLAUMQDB-SDWYKJCXSA-N
XLogP19.58
TPSA182.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001440.47
LogP ≤ 519.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

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-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 59095906
2-[2-[(1-Aminoisoquinolin-6-yl)carbamoyl]-6-(ethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 72164078
1-Cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenyl-phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275988
2-[2-[5-[(2-Amino-2-oxo-ethyl)carbamoyl]-2-phenyl-phenyl]-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276001
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 N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride?
The IUPAC name of N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride (CID 161004572) is N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride.
What is the SMILES notation for N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride?
The canonical SMILES for N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride is C.C.CN(Cc1ccccc1)C[C@@H](N)c1ccccc1.CN(Cc1ccccc1)C[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride?
The InChIKey is RBNFKGHLAUMQDB-SDWYKJCXSA-N. The full InChI is InChI=1S/C40H33F3N4O2.C24H15F3N2O3.C16H20N2.2CH4.2ClH/c1-47(25-27-10-4-2-5-11-27)26-36(29-12-6-3-7-13-29)45-38(48)31-18-22-35-30(24-31)19-23-37(44-35)46-39(49)34-15-9-8-14-33(34)28-16-20-32(21-17-28)40(41,42)43;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;1-18(12-14-8-4-2-5-9-14)13-16(17)15-10-6-3-7-11-15;;;;/h2-24,36H,25-26H2,1H3,(H,45,48)(H,44,46,49);1-13H,(H,31,32)(H,28,29,30);2-11,16H,12-13,17H2,1H3;2*1H4;2*1H/t36-;;16-;;;;/m1.1..../s1.
What are the key properties of N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride?
N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride has a molecular weight of 1440.47 g/mol, XLogP of 19.58, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride is sourced from PubChem (CID 161004572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).