1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one

C53H59ClF6N8O6 — CID 159112840

About 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one

1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one (PubChem CID 159112840) has the molecular formula C53H59ClF6N8O6 and a molecular weight of 1053.55 g/mol. Its IUPAC name is 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
• PubChem CID: 159112840
• Molecular Formula: C53H59ClF6N8O6
• Molecular Weight: 1053.55 g/mol
• Exact Mass: 1052.42
• IUPAC Name: 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
• SMILES: C.CC(=O)Cc1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.COc1cc(N2CCOCC2)ccc1N.COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1
• InChI: InChI=1S/C26H27F3N4O3.C15H12ClF3N2O.C11H16N2O2.CH4/c1-17(34)13-18-5-3-4-6-21(18)31-23-15-25(30-16-20(23)26(27,28)29)32-22-8-7-19(14-24(22)35-2)33-9-11-36-12-10-33;1-9(22)6-10-4-2-3-5-12(10)21-13-7-14(16)20-8-11(13)15(17,18)19;1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13;/h3-8,14-16H,9-13H2,1-2H3,(H2,30,31,32);2-5,7-8H,6H2,1H3,(H,20,21);2-3,8H,4-7,12H2,1H3;1H4
• InChIKey: KESDYQJRFQDAJM-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 165.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.55
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?

The IUPAC name of 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one (CID 159112840) is 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one.

What is the SMILES notation for 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?

The canonical SMILES for 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one is C.CC(=O)Cc1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.COc1cc(N2CCOCC2)ccc1N.COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1.

What is the InChIKey of 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?

The InChIKey is KESDYQJRFQDAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3.C15H12ClF3N2O.C11H16N2O2.CH4/c1-17(34)13-18-5-3-4-6-21(18)31-23-15-25(30-16-20(23)26(27,28)29)32-22-8-7-19(14-24(22)35-2)33-9-11-36-12-10-33;1-9(22)6-10-4-2-3-5-12(10)21-13-7-14(16)20-8-11(13)15(17,18)19;1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13;/h3-8,14-16H,9-13H2,1-2H3,(H2,30,31,32);2-5,7-8H,6H2,1H3,(H,20,21);2-3,8H,4-7,12H2,1H3;1H4.

What are the key properties of 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?

1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one has a molecular weight of 1053.55 g/mol, XLogP of 11.94, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;methane;2-methoxy-4-morpholin-4-ylaniline;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one is sourced from PubChem (CID 159112840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).