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

C27H28F3N3O5S — CID 138596476

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

3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 138596476) has the molecular formula C27H28F3N3O5S and a molecular weight of 563.60 g/mol. Its IUPAC name is 3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 138596476
• Molecular Formula: C27H28F3N3O5S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.17
• IUPAC Name: 3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CN(C)c1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CC(C)(C)C(=O)O)O3)n1
• InChI: InChI=1S/C27H28F3N3O5S/c1-26(2,25(34)35)15-19-16-33(39(36,37)20-8-5-7-18(14-20)27(28,29)30)22-13-17(11-12-23(22)38-19)21-9-6-10-24(31-21)32(3)4/h5-14,19H,15-16H2,1-4H3,(H,34,35)
• InChIKey: MJBSZXZXLTULKE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (CID 138596476) is 3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is CN(C)c1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CC(C)(C)C(=O)O)O3)n1.

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

The InChIKey is MJBSZXZXLTULKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5S/c1-26(2,25(34)35)15-19-16-33(39(36,37)20-8-5-7-18(14-20)27(28,29)30)22-13-17(11-12-23(22)38-19)21-9-6-10-24(31-21)32(3)4/h5-14,19H,15-16H2,1-4H3,(H,34,35).

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

3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 563.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-(dimethylamino)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 138596476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).