1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate

C52H53Cl3F6N8O6 — CID 158539838

IUPAC1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate
SMILESCCC(=O)N1CCN(c2ccc(N)cc2C(F)(F)F)CC1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Cl.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF3N4O3.C14H18F3N3O.C12H9Cl2NO2/c1-3-23(35)34-11-9-33(10-12-34)22-8-6-17(14-20(22)26(28,29)30)32-24-18-13-16(27)5-7-21(18)31-15-19(24)25(36)37-4-2;1-2-13(21)20-7-5-19(6-8-20)12-4-3-10(18)9-11(12)14(15,16)17;1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32);3-4,9H,2,5-8,18H2,1H3;3-6H,2H2,1H3
InChIKeyHOJQBNXOOKWVDE-UHFFFAOYSA-N
MW1106.39 g/mol
LogP11.95
Rot. Bonds10

About 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate

1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate (PubChem CID 158539838) has the molecular formula C52H53Cl3F6N8O6 and a molecular weight of 1106.39 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate.

Molecular Properties

Compound Name1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate
PubChem CID158539838
Molecular FormulaC52H53Cl3F6N8O6
Molecular Weight1106.39 g/mol
Exact Mass1104.31
IUPAC Name1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate
SMILESCCC(=O)N1CCN(c2ccc(N)cc2C(F)(F)F)CC1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Cl.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF3N4O3.C14H18F3N3O.C12H9Cl2NO2/c1-3-23(35)34-11-9-33(10-12-34)22-8-6-17(14-20(22)26(28,29)30)32-24-18-13-16(27)5-7-21(18)31-15-19(24)25(36)37-4-2;1-2-13(21)20-7-5-19(6-8-20)12-4-3-10(18)9-11(12)14(15,16)17;1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32);3-4,9H,2,5-8,18H2,1H3;3-6H,2H2,1H3
InChIKeyHOJQBNXOOKWVDE-UHFFFAOYSA-N
XLogP11.95
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.39
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 6-chloro-4-[(4-morpholin-4-ylphenyl)amino]quinoline-3-carboxylate
CID 2791331
Ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 17757057
3-Quinolinecarboxylic acid, 6-chloro-4-((2-(dipropylamino)-1-methyl-2-oxoethyl)amino)-, ethyl ester, (+-)-
CID 3080176
Ethyl 6-chloro-4-(3,5-difluoroanilino)-3-quinolinecarboxylate
CID 17016660
Ethyl 4-{[4-(dimethylamino)phenyl]amino}-6-chloroquinoline-3-carboxylate
CID 1190939
Ethyl 6-chloro-8-methyl-4-{[3-(trifluoromethyl)phenyl]amino}quinoline-3-carboxylate
CID 1564558
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 46191574
Ethyl 4'-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylate
CID 49782829
Ethyl 6-chloro-4-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)quinoline-3-carboxylate
CID 58525139
Ethyl 4-(2,3-dichloroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
CID 68434788
Ethyl 4-(2,3-dichloroanilino)-5-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
CID 68434879
Ethyl 4-(3-chloro-4-fluoroanilino)-6-morpholin-4-ylquinoline-3-carboxylate
CID 68437064

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate?
The IUPAC name of 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate (CID 158539838) is 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate.
What is the SMILES notation for 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate?
The canonical SMILES for 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate is CCC(=O)N1CCN(c2ccc(N)cc2C(F)(F)F)CC1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Cl.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate?
The InChIKey is HOJQBNXOOKWVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3.C14H18F3N3O.C12H9Cl2NO2/c1-3-23(35)34-11-9-33(10-12-34)22-8-6-17(14-20(22)26(28,29)30)32-24-18-13-16(27)5-7-21(18)31-15-19(24)25(36)37-4-2;1-2-13(21)20-7-5-19(6-8-20)12-4-3-10(18)9-11(12)14(15,16)17;1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32);3-4,9H,2,5-8,18H2,1H3;3-6H,2H2,1H3.
What are the key properties of 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate?
1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate has a molecular weight of 1106.39 g/mol, XLogP of 11.95, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate is sourced from PubChem (CID 158539838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).