2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

C21H20F3N3O4 — CID 42628935

About 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 42628935) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
• PubChem CID: 42628935
• Molecular Formula: C21H20F3N3O4
• Molecular Weight: 435.40 g/mol
• Exact Mass: 435.14
• IUPAC Name: 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
• SMILES: Cc1ccccc1N(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O4/c1-12-6-4-5-7-17(12)27(3)11-20(30,21(22,23)24)19(29)25-14-8-9-15-16(10-14)13(2)26-31-18(15)28/h4-10,30H,11H2,1-3H3,(H,25,29)
• InChIKey: CJUULIBEUQWJEY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.40
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

The IUPAC name of 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 42628935) is 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

What is the SMILES notation for 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

The canonical SMILES for 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is Cc1ccccc1N(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F.

What is the InChIKey of 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

The InChIKey is CJUULIBEUQWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-12-6-4-5-7-17(12)27(3)11-20(30,21(22,23)24)19(29)25-14-8-9-15-16(10-14)13(2)26-31-18(15)28/h4-10,30H,11H2,1-3H3,(H,25,29).

What are the key properties of 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 435.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 42628935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).