2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)

C79H92ClF9N18O6 — CID 158195083

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) (PubChem CID 158195083) has the molecular formula C79H92ClF9N18O6 and a molecular weight of 1596.16 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide).

Molecular Properties

• Compound Name: 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
• PubChem CID: 158195083
• Molecular Formula: C79H92ClF9N18O6
• Molecular Weight: 1596.16 g/mol
• Exact Mass: 1594.70
• IUPAC Name: 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
• SMILES: C.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.COc1cc(N2CCN(C)CC2)ccc1N
• InChI: InChI=1S/2C26H29F3N6O2.C14H11ClF3N3O.C12H19N3O.CH4/c2*1-30-25(36)18-6-4-5-7-20(18)32-22-15-24(31-16-19(22)26(27,28)29)33-21-9-8-17(14-23(21)37-3)35-12-10-34(2)11-13-35;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;/h2*4-9,14-16H,10-13H2,1-3H3,(H,30,36)(H2,31,32,33);2-7H,1H3,(H,19,22)(H,20,21);3-4,9H,5-8,13H2,1-2H3;1H4
• InChIKey: GAFYOGDIQKIBPI-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 259.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1596.16
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?

The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) (CID 158195083) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide).

What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?

The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) is C.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.COc1cc(N2CCN(C)CC2)ccc1N.

What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?

The InChIKey is GAFYOGDIQKIBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29F3N6O2.C14H11ClF3N3O.C12H19N3O.CH4/c2*1-30-25(36)18-6-4-5-7-20(18)32-22-15-24(31-16-19(22)26(27,28)29)33-21-9-8-17(14-23(21)37-3)35-12-10-34(2)11-13-35;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;/h2*4-9,14-16H,10-13H2,1-3H3,(H,30,36)(H2,31,32,33);2-7H,1H3,(H,19,22)(H,20,21);3-4,9H,5-8,13H2,1-2H3;1H4.

What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) has a molecular weight of 1596.16 g/mol, XLogP of 14.94, 19 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) is sourced from PubChem (CID 158195083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).