ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid

C71H70BClF6N10O8 — CID 160826560

About ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid

ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid (PubChem CID 160826560) has the molecular formula C71H70BClF6N10O8 and a molecular weight of 1351.66 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid.

Molecular Properties

• Compound Name: ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid
• PubChem CID: 160826560
• Molecular Formula: C71H70BClF6N10O8
• Molecular Weight: 1351.66 g/mol
• Exact Mass: 1350.51
• IUPAC Name: ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid
• SMILES: C.CCOC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1.OB(O)c1cnc2ccccc2c1
• InChI: InChI=1S/C35H32F3N5O3.C26H26ClF3N4O3.C9H8BNO2.CH4/c1-3-32(44)43-15-13-42(14-16-43)31-12-10-25(19-28(31)35(36,37)38)41-33-26-18-22(24-17-23-7-5-6-8-29(23)39-20-24)9-11-30(26)40-21-27(33)34(45)46-4-2;1-3-23(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;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;/h5-12,17-21H,3-4,13-16H2,1-2H3,(H,40,41);5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32);1-6,12-13H;1H4
• InChIKey: SGGFECBOERNHQT-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 215.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.66
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid?

The IUPAC name of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid (CID 160826560) is ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid.

What is the SMILES notation for ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid?

The canonical SMILES for ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid is C.CCOC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1.OB(O)c1cnc2ccccc2c1.

What is the InChIKey of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid?

The InChIKey is SGGFECBOERNHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O3.C26H26ClF3N4O3.C9H8BNO2.CH4/c1-3-32(44)43-15-13-42(14-16-43)31-12-10-25(19-28(31)35(36,37)38)41-33-26-18-22(24-17-23-7-5-6-8-29(23)39-20-24)9-11-30(26)40-21-27(33)34(45)46-4-2;1-3-23(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;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;/h5-12,17-21H,3-4,13-16H2,1-2H3,(H,40,41);5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32);1-6,12-13H;1H4.

What are the key properties of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid?

ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid has a molecular weight of 1351.66 g/mol, XLogP of 13.88, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid is sourced from PubChem (CID 160826560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).