1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide

C107H121BCl4F12IN22O11S- — CID 158753519

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide (PubChem CID 158753519) has the molecular formula C107H121BCl4F12IN22O11S- and a molecular weight of 2430.86 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide
• PubChem CID: 158753519
• Molecular Formula: C107H121BCl4F12IN22O11S-
• Molecular Weight: 2430.86 g/mol
• Exact Mass: 2427.70
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide
• SMILES: CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.COC(=O)c1cnc(N2CCN(C)CC2)cc1-c1cccnc1C.COC(=O)c1cnc(N2CCN(C)CC2)cc1Cl.Cc1ncccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)Cl.Cc1ncccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ncccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)O.Cc1ncccc1B(O)O.O=S(Cl)Cl.[I-]
• InChI: InChI=1S/C27H27F6N5O.C18H22N4O2.C17H19ClN4O.C17H20N4O2.C12H16ClN3O2.C10H9F6N.C6H8BNO2.Cl2OS.HI/c1-17-21(5-4-6-34-17)22-14-24(38-9-7-36(2)8-10-38)35-15-23(22)25(39)37(3)16-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33;1-13-14(5-4-6-19-13)15-11-17(20-12-16(15)18(23)24-3)22-9-7-21(2)8-10-22;1-12-13(4-3-5-19-12)14-10-16(20-11-15(14)17(18)23)22-8-6-21(2)7-9-22;1-12-13(4-3-5-18-12)14-10-16(19-11-15(14)17(22)23)21-8-6-20(2)7-9-21;1-15-3-5-16(6-4-15)11-7-10(13)9(8-14-11)12(17)18-2;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-5-6(7(9)10)3-2-4-8-5;1-4(2)3;/h4-6,11-15H,7-10,16H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;3-5,10-11H,6-9H2,1-2H3;3-5,10-11H,6-9H2,1-2H3,(H,22,23);7-8H,3-6H2,1-2H3;2-4,17H,5H2,1H3;2-4,9-10H,1H3;;1H/p-1
• InChIKey: WDURJKIQCCYQTQ-UHFFFAOYSA-M
• XLogP: 13.82
• TPSA: 358.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2430.86
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide (CID 158753519) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide is CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.COC(=O)c1cnc(N2CCN(C)CC2)cc1-c1cccnc1C.COC(=O)c1cnc(N2CCN(C)CC2)cc1Cl.Cc1ncccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)Cl.Cc1ncccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ncccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)O.Cc1ncccc1B(O)O.O=S(Cl)Cl.[I-].

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide?

The InChIKey is WDURJKIQCCYQTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27F6N5O.C18H22N4O2.C17H19ClN4O.C17H20N4O2.C12H16ClN3O2.C10H9F6N.C6H8BNO2.Cl2OS.HI/c1-17-21(5-4-6-34-17)22-14-24(38-9-7-36(2)8-10-38)35-15-23(22)25(39)37(3)16-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33;1-13-14(5-4-6-19-13)15-11-17(20-12-16(15)18(23)24-3)22-9-7-21(2)8-10-22;1-12-13(4-3-5-19-12)14-10-16(20-11-15(14)17(18)23)22-8-6-21(2)7-9-22;1-12-13(4-3-5-18-12)14-10-16(19-11-15(14)17(22)23)21-8-6-20(2)7-9-21;1-15-3-5-16(6-4-15)11-7-10(13)9(8-14-11)12(17)18-2;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;1-5-6(7(9)10)3-2-4-8-5;1-4(2)3;/h4-6,11-15H,7-10,16H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;3-5,10-11H,6-9H2,1-2H3;3-5,10-11H,6-9H2,1-2H3,(H,22,23);7-8H,3-6H2,1-2H3;2-4,17H,5H2,1H3;2-4,9-10H,1H3;;1H/p-1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide?

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide has a molecular weight of 2430.86 g/mol, XLogP of 13.82, 19 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide is sourced from PubChem (CID 158753519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).