6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

C66H55ClF9N15O9 — CID 159333952

About 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (PubChem CID 159333952) has the molecular formula C66H55ClF9N15O9 and a molecular weight of 1408.70 g/mol. Its IUPAC name is 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).

Molecular Properties

• Compound Name: 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
• PubChem CID: 159333952
• Molecular Formula: C66H55ClF9N15O9
• Molecular Weight: 1408.70 g/mol
• Exact Mass: 1407.39
• IUPAC Name: 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
• SMILES: CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)oc(=O)n3C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)oc(=O)n3C)ncc1C(F)(F)F.Cn1c(=O)oc2cc(N)ccc21
• InChI: InChI=1S/2C22H18F3N5O3.C14H11ClF3N3O.C8H8N2O2/c2*1-26-20(31)13-5-3-4-6-15(13)29-16-10-19(27-11-14(16)22(23,24)25)28-12-7-8-17-18(9-12)33-21(32)30(17)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;1-10-6-3-2-5(9)4-7(6)12-8(10)11/h2*3-11H,1-2H3,(H,26,31)(H2,27,28,29);2-7H,1H3,(H,19,22)(H,20,21);2-4H,9H2,1H3
• InChIKey: LFHFHYQKZBADSH-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 317.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1408.70
LogP ≤ 5	13.35
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 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?

The IUPAC name of 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (CID 159333952) is 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).

What is the SMILES notation for 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?

The canonical SMILES for 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)oc(=O)n3C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)oc(=O)n3C)ncc1C(F)(F)F.Cn1c(=O)oc2cc(N)ccc21.

What is the InChIKey of 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?

The InChIKey is LFHFHYQKZBADSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18F3N5O3.C14H11ClF3N3O.C8H8N2O2/c2*1-26-20(31)13-5-3-4-6-15(13)29-16-10-19(27-11-14(16)22(23,24)25)28-12-7-8-17-18(9-12)33-21(32)30(17)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;1-10-6-3-2-5(9)4-7(6)12-8(10)11/h2*3-11H,1-2H3,(H,26,31)(H2,27,28,29);2-7H,1H3,(H,19,22)(H,20,21);2-4H,9H2,1H3.

What are the key properties of 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?

6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) has a molecular weight of 1408.70 g/mol, XLogP of 13.35, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-methyl-1,3-benzoxazol-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is sourced from PubChem (CID 159333952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).