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

C26H21F6N3O6S — CID 138596601

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

2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid (PubChem CID 138596601) has the molecular formula C26H21F6N3O6S and a molecular weight of 617.52 g/mol. Its IUPAC name is 2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid
• PubChem CID: 138596601
• Molecular Formula: C26H21F6N3O6S
• Molecular Weight: 617.52 g/mol
• Exact Mass: 617.11
• IUPAC Name: 2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid
• SMILES: O=C(O)CNC(=O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(C(F)(F)F)n3)ccc2O1
• InChI: InChI=1S/C26H21F6N3O6S/c27-25(28,29)16-3-1-4-18(12-16)42(39,40)35-14-17(8-10-23(36)33-13-24(37)38)41-21-9-7-15(11-20(21)35)19-5-2-6-22(34-19)26(30,31)32/h1-7,9,11-12,17H,8,10,13-14H2,(H,33,36)(H,37,38)
• InChIKey: COPZXERVXGTHRG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid (CID 138596601) is 2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid.

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

The canonical SMILES for 2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid is O=C(O)CNC(=O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(C(F)(F)F)n3)ccc2O1.

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

The InChIKey is COPZXERVXGTHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O6S/c27-25(28,29)16-3-1-4-18(12-16)42(39,40)35-14-17(8-10-23(36)33-13-24(37)38)41-21-9-7-15(11-20(21)35)19-5-2-6-22(34-19)26(30,31)32/h1-7,9,11-12,17H,8,10,13-14H2,(H,33,36)(H,37,38).

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

2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid has a molecular weight of 617.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoylamino]acetic acid is sourced from PubChem (CID 138596601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).