3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C24H21F3N2O6S — CID 138596256

About 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 138596256) has the molecular formula C24H21F3N2O6S and a molecular weight of 522.50 g/mol. Its IUPAC name is 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 138596256
• Molecular Formula: C24H21F3N2O6S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.11
• IUPAC Name: 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CCC(=O)O)O3)n1
• InChI: InChI=1S/C24H21F3N2O6S/c1-34-22-7-3-6-19(28-22)15-8-10-21-20(12-15)29(14-17(35-21)9-11-23(30)31)36(32,33)18-5-2-4-16(13-18)24(25,26)27/h2-8,10,12-13,17H,9,11,14H2,1H3,(H,30,31)
• InChIKey: IFZFQWVIGXOEHT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 138596256) is 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CCC(=O)O)O3)n1.

What is the InChIKey of 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is IFZFQWVIGXOEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O6S/c1-34-22-7-3-6-19(28-22)15-8-10-21-20(12-15)29(14-17(35-21)9-11-23(30)31)36(32,33)18-5-2-4-16(13-18)24(25,26)27/h2-8,10,12-13,17H,9,11,14H2,1H3,(H,30,31).

What are the key properties of 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 522.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 138596256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).