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

C25H26F3N3O5S — CID 138596506

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

3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 138596506) has the molecular formula C25H26F3N3O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is 3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 138596506
• Molecular Formula: C25H26F3N3O5S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.15
• IUPAC Name: 3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(C)Cn1cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CCC(=O)O)O3)cn1
• InChI: InChI=1S/C25H26F3N3O5S/c1-16(2)13-30-14-18(12-29-30)17-6-8-23-22(10-17)31(15-20(36-23)7-9-24(32)33)37(34,35)21-5-3-4-19(11-21)25(26,27)28/h3-6,8,10-12,14,16,20H,7,9,13,15H2,1-2H3,(H,32,33)
• InChIKey: LHRHWPPVHVQUDM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 138596506) is 3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(C)Cn1cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(CCC(=O)O)O3)cn1.

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

The InChIKey is LHRHWPPVHVQUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5S/c1-16(2)13-30-14-18(12-29-30)17-6-8-23-22(10-17)31(15-20(36-23)7-9-24(32)33)37(34,35)21-5-3-4-19(11-21)25(26,27)28/h3-6,8,10-12,14,16,20H,7,9,13,15H2,1-2H3,(H,32,33).

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

3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 537.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 138596506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).