2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline

C76H83ClF9N15O6 — CID 158653323

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline (PubChem CID 158653323) has the molecular formula C76H83ClF9N15O6 and a molecular weight of 1509.03 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline.

Molecular Properties

• Compound Name: 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline
• PubChem CID: 158653323
• Molecular Formula: C76H83ClF9N15O6
• Molecular Weight: 1509.03 g/mol
• Exact Mass: 1507.62
• IUPAC Name: 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline
• SMILES: C.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.Cc1cc(N2CCOCC2)ccc1N
• InChI: InChI=1S/2C25H26F3N5O2.C14H11ClF3N3O.C11H16N2O.CH4/c2*1-16-13-17(33-9-11-35-12-10-33)7-8-20(16)32-23-14-22(19(15-30-23)25(26,27)28)31-21-6-4-3-5-18(21)24(34)29-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-9-8-10(2-3-11(9)12)13-4-6-14-7-5-13;/h2*3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);2-7H,1H3,(H,19,22)(H,20,21);2-3,8H,4-7,12H2,1H3;1H4
• InChIKey: IBUZQFDWHISWOS-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 249.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1509.03
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?

The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline (CID 158653323) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline.

What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?

The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline is C.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.Cc1cc(N2CCOCC2)ccc1N.

What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?

The InChIKey is IBUZQFDWHISWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26F3N5O2.C14H11ClF3N3O.C11H16N2O.CH4/c2*1-16-13-17(33-9-11-35-12-10-33)7-8-20(16)32-23-14-22(19(15-30-23)25(26,27)28)31-21-6-4-3-5-18(21)24(34)29-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-9-8-10(2-3-11(9)12)13-4-6-14-7-5-13;/h2*3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);2-7H,1H3,(H,19,22)(H,20,21);2-3,8H,4-7,12H2,1H3;1H4.

What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline has a molecular weight of 1509.03 g/mol, XLogP of 16.09, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline is sourced from PubChem (CID 158653323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).