6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid

C25H21F5N2O6S — CID 145207623

About 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid

6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid (PubChem CID 145207623) has the molecular formula C25H21F5N2O6S and a molecular weight of 572.51 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid
• PubChem CID: 145207623
• Molecular Formula: C25H21F5N2O6S
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.10
• IUPAC Name: 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid
• SMILES: CC1(C(=O)O)COC1.O=S(=O)(c1cncc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(F)ccc3F)cc21
• InChI: InChI=1S/C20H13F5N2O3S.C5H8O3/c21-14-2-3-17(22)16(9-14)12-1-4-19-18(7-12)27(5-6-30-19)31(28,29)15-8-13(10-26-11-15)20(23,24)25;1-5(4(6)7)2-8-3-5/h1-4,7-11H,5-6H2;2-3H2,1H3,(H,6,7)
• InChIKey: IKQYWUAGFULGPT-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid?

The IUPAC name of 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid (CID 145207623) is 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid.

What is the SMILES notation for 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid?

The canonical SMILES for 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid is CC1(C(=O)O)COC1.O=S(=O)(c1cncc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(F)ccc3F)cc21.

What is the InChIKey of 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid?

The InChIKey is IKQYWUAGFULGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O3S.C5H8O3/c21-14-2-3-17(22)16(9-14)12-1-4-19-18(7-12)27(5-6-30-19)31(28,29)15-8-13(10-26-11-15)20(23,24)25;1-5(4(6)7)2-8-3-5/h1-4,7-11H,5-6H2;2-3H2,1H3,(H,6,7).

What are the key properties of 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid?

6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid has a molecular weight of 572.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-difluorophenyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;3-methyloxetane-3-carboxylic acid is sourced from PubChem (CID 145207623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).