(1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride

C68H59ClF6N6O7 — CID 157293156

IUPAC(1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
SMILESCCOC[C@@H](N)c1ccccc1.CCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C34H28F3N3O3.C24H15F3N2O3.C10H15NO.ClH/c1-2-43-21-30(23-8-4-3-5-9-23)39-32(41)25-14-18-29-24(20-25)15-19-31(38-29)40-33(42)28-11-7-6-10-27(28)22-12-16-26(17-13-22)34(35,36)37;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;1-2-12-8-10(11)9-6-4-3-5-7-9;/h3-20,30H,2,21H2,1H3,(H,39,41)(H,38,40,42);1-13H,(H,31,32)(H,28,29,30);3-7,10H,2,8,11H2,1H3;1H/t30-;;10-;/m1.1./s1
InChIKeyAZCOSXKWRGVISX-ZNZRIGBQSA-N
MW1221.70 g/mol
LogP15.70
Rot. Bonds17

About (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride

(1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride (PubChem CID 157293156) has the molecular formula C68H59ClF6N6O7 and a molecular weight of 1221.70 g/mol. Its IUPAC name is (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
PubChem CID157293156
Molecular FormulaC68H59ClF6N6O7
Molecular Weight1221.70 g/mol
Exact Mass1220.40
IUPAC Name(1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
SMILESCCOC[C@@H](N)c1ccccc1.CCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C34H28F3N3O3.C24H15F3N2O3.C10H15NO.ClH/c1-2-43-21-30(23-8-4-3-5-9-23)39-32(41)25-14-18-29-24(20-25)15-19-31(38-29)40-33(42)28-11-7-6-10-27(28)22-12-16-26(17-13-22)34(35,36)37;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;1-2-12-8-10(11)9-6-4-3-5-7-9;/h3-20,30H,2,21H2,1H3,(H,39,41)(H,38,40,42);1-13H,(H,31,32)(H,28,29,30);3-7,10H,2,8,11H2,1H3;1H/t30-;;10-;/m1.1./s1
InChIKeyAZCOSXKWRGVISX-ZNZRIGBQSA-N
XLogP15.70
TPSA194.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.70
LogP ≤ 515.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride 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
US11866436, Example 70
CID 164915032
US11866436, Example 85
CID 164915199
Butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate
CID 59208082
2-[(4'-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-quinoline-6-carboxylic acid
CID 59710973
2-[(4'-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-quinoline-6-carboxylic acid tert-butyl ester
CID 59710976
2-[Methyl-(4'-trifluoromethyl-biphenyl-2-carbonyl)amino]-quinoline-6-carboxylic acid
CID 59710983
methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
CID 59710991
Methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
CID 59711001

Frequently Asked Questions

What is the IUPAC name of (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
The IUPAC name of (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride (CID 157293156) is (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride is CCOC[C@@H](N)c1ccccc1.CCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
The InChIKey is AZCOSXKWRGVISX-ZNZRIGBQSA-N. The full InChI is InChI=1S/C34H28F3N3O3.C24H15F3N2O3.C10H15NO.ClH/c1-2-43-21-30(23-8-4-3-5-9-23)39-32(41)25-14-18-29-24(20-25)15-19-31(38-29)40-33(42)28-11-7-6-10-27(28)22-12-16-26(17-13-22)34(35,36)37;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;1-2-12-8-10(11)9-6-4-3-5-7-9;/h3-20,30H,2,21H2,1H3,(H,39,41)(H,38,40,42);1-13H,(H,31,32)(H,28,29,30);3-7,10H,2,8,11H2,1H3;1H/t30-;;10-;/m1.1./s1.
What are the key properties of (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
(1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride has a molecular weight of 1221.70 g/mol, XLogP of 15.70, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-ethoxy-1-phenylethanamine;N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 157293156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).