N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

C26H25F6N5O4 — CID 117074668

About N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074668) has the molecular formula C26H25F6N5O4 and a molecular weight of 585.51 g/mol. Its IUPAC name is N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074668
• Molecular Formula: C26H25F6N5O4
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.18
• IUPAC Name: N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24F3N5O2.C2HF3O2/c1-28-23(33)18-4-2-3-5-20(18)31-21-14-22(29-15-19(21)24(25,26)27)30-16-6-8-17(9-7-16)32-10-12-34-13-11-32;3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3,(H,28,33)(H2,29,30,31);(H,6,7)
• InChIKey: SCDXOKMJINOPDF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 117074668) is N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is SCDXOKMJINOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2.C2HF3O2/c1-28-23(33)18-4-2-3-5-20(18)31-21-14-22(29-15-19(21)24(25,26)27)30-16-6-8-17(9-7-16)32-10-12-34-13-11-32;3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3,(H,28,33)(H2,29,30,31);(H,6,7).

What are the key properties of N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?

N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).