N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

C23H17F6N5O5 — CID 117074704

About N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074704) has the molecular formula C23H17F6N5O5 and a molecular weight of 557.41 g/mol. Its IUPAC name is N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074704
• Molecular Formula: C23H17F6N5O5
• Molecular Weight: 557.41 g/mol
• Exact Mass: 557.11
• IUPAC Name: N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]c(=O)oc3c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H16F3N5O3.C2HF3O2/c1-25-19(30)12-4-2-3-5-14(12)28-16-9-18(26-10-13(16)21(22,23)24)27-11-6-7-15-17(8-11)32-20(31)29-15;3-2(4,5)1(6)7/h2-10H,1H3,(H,25,30)(H,29,31)(H2,26,27,28);(H,6,7)
• InChIKey: LMXPFQXGPNNITN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 149.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 117074704) is N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]c(=O)oc3c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is LMXPFQXGPNNITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3.C2HF3O2/c1-25-19(30)12-4-2-3-5-14(12)28-16-9-18(26-10-13(16)21(22,23)24)27-11-6-7-15-17(8-11)32-20(31)29-15;3-2(4,5)1(6)7/h2-10H,1H3,(H,25,30)(H,29,31)(H2,26,27,28);(H,6,7).

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

N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).